HvD: Test case for the 2nd derivatives of the symbolic algebra code.

QA/tests/nwxc_mx_tddft_1ar/nwxc_mx_tddft_1ar.nw

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+# $Id: nwxc_nwdft_1ar.nw 25133 2014-01-15 18:52:15Z d3y133 $
+echo
+start nwxc_dat
+
+geometry
+  symmetry d2h
+  bq 0.   0.  10.0 charge +0.01
+  bq 0.   0. -10.0 charge +0.01
+  bq 0.  10.   0.0 charge -0.01
+  bq 0. -10.   0.0 charge -0.01
+  Ar 0.0 0.0 0.0
+end
+
+# Basis set by N Godbout, DR Salahub, J Andzelm, E Wimmer,
+# Can J Chem 70, 560 (1992), DOI: 10.1139/v92-079.
+basis
+Ar    S
+  29505.7740000             -0.0017375
+   4419.2162000             -0.0133381
+   1000.5770000             -0.0667249
+    280.0379800             -0.2298887
+     89.7120820             -0.4735744
+     30.2798780             -0.3599160
+Ar    S
+     59.5144060              0.0970257
+      6.3997779             -0.5933987
+      2.4314709             -0.4810805
+Ar    S
+      4.1875357             -0.1864000
+      0.5832562              0.6895689
+Ar    S
+      0.2071081              1.0000000
+Ar    P
+    313.0217600              0.0106753
+     73.4872310              0.0763095
+     22.8979880              0.2751270
+      7.9322148              0.5040719
+      2.7702696              0.3346271
+Ar    P
+      1.3318953              0.2877000
+      0.4618615              0.5447527
+Ar    P
+      0.1502194              1.0000000
+Ar    D
+      0.8500000              1.0000000
+end
+
+tddft
+  cis
+  nroots 1
+end
+
+# LDA exchange
+
+set "dft:weight derivatives" T
+dft
+  vectors input atomic
+  xc new maxima slater
+end
+task tddft energy
+
+# GGA exchange
+
+#dft
+#  vectors input atomic
+#  xc new maxima becke86b
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima becke88
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima xbecke97
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima xbecke97-1
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xbecke97-2
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xbecke97-3
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xbecke97-d
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xbecke97gga1
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xbecke98
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima mpw91
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima optx
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima xperdew91
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xpw6b95
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xpwb6k
+#end
+#task tddft energy
+
+dft
+  direct
+  vectors input atomic
+  xc new maxima xbnl07
+# xc new maxima xbnl07 hfexch 1.00
+# cam 0.5 cam_alpha 0.0 cam_beta 1.0
+end
+task tddft energy
+
+dft
+  direct
+  vectors input atomic
+  xc new maxima xcamb88
+# xc new maxima xcamb88 hfexch 1.00
+# cam 0.33 cam_alpha 0.19 cam_beta 0.46
+end
+task tddft energy
+
+dft 
+  direct
+  vectors input atomic
+  xc new maxima xcamlsd
+# xc new maxima xcamlsd hfexch 1.00
+# cam 0.3 cam_alpha 0.5 cam_beta 0.5
+end
+task tddft energy
+
+#set dft:cam_exch F
+set dft:direct   F
+#unset int:cando_txs
+
+#dft
+#  vectors input atomic
+#  xc new maxima xft97
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima gill96
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima xpbe96
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xsogga
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xsogga11
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xsogga11-x
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima xrevpbe
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima xrpbe
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xpkzb99
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xtpss03
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xm05
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xm05-2x
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xm06
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xm06-l
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xm06-2x
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xm06-hf
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xm08-hx
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xm08-so
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xm11-l
+#end
+#task tddft energy
+
+#dft
+#  direct
+#  vectors input atomic
+#  xc new maxima xm11 hfexch
+#  cam 0.25 cam_alpha 0.428 cam_beta 0.572
+#end
+#task tddft energy
+
+dft
+  direct
+  vectors input atomic
+  xc new maxima xwpbe 1.00 hfexch 1.00
+# cam 0.3 cam_alpha 0.00 cam_beta 1.00
+end
+task tddft energy
+
+#set dft:cam_exch F
+set dft:direct   F
+#unset int:cando_txs
+
+# meta-GGA exchange
+
+#dft
+#  vectors input atomic
+#  xc new maxima xvs98
+#end
+#task tddft energy
+
+# Hartree-Fock exchange + VNW_X correlation 
+
+dft
+  vectors input atomic
+  xc new maxima hfexch vwn_1
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch vwn_1_rpa
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch vwn_2
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch vwn_3
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch vwn_4
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch vwn_5
+end
+task tddft energy
+
+# Hartree-Fock exchange + LDA(PW91) correlation 
+
+dft
+  vectors input atomic
+  xc new maxima hfexch pw91lda
+end
+task tddft energy
+
+# Hartree-Fock exchange + GGA correlation 
+
+dft
+  vectors input atomic
+  xc new maxima hfexch cbecke97
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch cbecke97-1
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cbecke97-2
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cbecke97-3
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cbecke97-d
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cbecke97gga1
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cbecke98
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch lyp
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch perdew81
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch perdew86
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch perdew91
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch op
+#end
+#task tddft energy
+
+#dft
+#  odft
+#  vectors input atomic
+#  xc new maxima hfexch optc
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cft97
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch cpbe96
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cpkzb99
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch csogga11
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch csogga11-x
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch ctpss03
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm05
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm05-2x
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm06
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm06-l
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm06-2x
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm06-hf
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm08-hx
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm08-so
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm11
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm11-l
+#end
+#task tddft energy
+
+# Hartree-Fock exchange + meta-GGA correlation 
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch bc95
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cpw6b95
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cpwb6k
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cvs98
+#end
+#task tddft energy
+
+# GGA exchange + GGA correlation 
+
+# GGA exchange-correlation
+
+dft
+  vectors input atomic
+  xc new maxima acm
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima b1b95
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima b2plyp
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima b3lyp
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima b3p86
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima b3pw91
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima becke97
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima becke97-1
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima becke97-2
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima becke97-3
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima becke97-d
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima becke97gga1
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima becke98
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima bb1k
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima beckehandh
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima bhlyp
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima bop
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima mpw1k
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima mpw1b95
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima mpwb1k
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima optx optc
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima pbe96
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima revpbe
+# xc new maxima revpbe cpbe96
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima rpbe
+# xc new maxima rpbe cpbe96
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima pbeop
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima pw6b95
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima pwb6k
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima dldf
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima ft97
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hcth
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hcth120
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hcth147
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hcth407
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hcth407p
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hcthp14
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xpkzb99 cpkzb99
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xtpss03 ctpss03
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xctpssh
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima kt1
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima kt2
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima m05
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima m05-2x
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima m06
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima m06-l
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima m06-2x
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima m06-hf
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima m08-hx
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima m08-so
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima m11-l
+#end
+#task tddft energy
+
+#dft
+#  direct
+#  vectors input atomic
+#  xc new maxima m11
+#end
+#task tddft energy
+
+#set dft:cam_exch F
+set dft:direct   F
+#unset int:cando_txs
+
+dft
+  vectors input atomic
+  xc new maxima s12g
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima s12h
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima sogga
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima sogga11
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima sogga11-x
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima ssb-d
+end
+task tddft energy
+
+dft
+  direct
+  vectors input atomic
+  xc new maxima hse03
+end
+task tddft energy
+
+dft
+  direct
+  vectors input atomic
+  xc new maxima cam-s12g
+end
+task tddft energy
+
+dft
+  direct
+  vectors input atomic
+  xc new maxima cam-s12h
+end
+task tddft energy
+
+#set dft:cam_exch F
+set dft:direct   F
+#unset int:cando_txs

QA/tests/nwxc_mx_tddft_1he/nwxc_mx_tddft_1he.nw

@@ -0,0 +1,918 @@
+# $Id: nwxc_nwdft_1he.nw 25106 2014-01-11 01:54:38Z d3y133 $
+echo
+start nwxc_dat
+
+geometry
+  symmetry d2h
+  He 0.0 0.0 0.0
+end
+
+# Basis set by N Godbout, DR Salahub, J Andzelm, E Wimmer,
+# Can J Chem 70, 560 (1992), DOI: 10.1139/v92-079.
+# Uncontracted the 2 outer S-functions from the core shell.
+basis
+  He    S
+    221.3880300              0.0027491        
+     33.2619660              0.0208658        
+      7.5616549              0.0970588        
+  He    S
+      2.0855990              0.2807289        
+  He    S
+      0.6143392              0.4742218        
+  He    S
+      0.1829212              1.0000000        
+end
+
+tddft
+  cis
+  nroots 1
+end
+
+# LDA exchange
+
+set "dft:weight derivatives" T
+dft
+  vectors input atomic
+  xc new maxima slater
+end
+task tddft energy
+
+# GGA exchange
+
+#dft
+#  vectors input atomic
+#  xc new maxima becke86b
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima becke88
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima xbecke97
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima xbecke97-1
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xbecke97-2
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xbecke97-3
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xbecke97-d
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xbecke97gga1
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xbecke98
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima mpw91
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima optx
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima xperdew91
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xpw6b95
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xpwb6k
+#end
+#task tddft energy
+
+dft
+  direct
+  vectors input atomic
+  xc new maxima xbnl07
+# xc new maxima xbnl07 hfexch 1.00
+# cam 0.5 cam_alpha 0.0 cam_beta 1.0
+end
+task tddft energy
+
+dft
+  direct
+  vectors input atomic
+  xc new maxima xcamb88
+# xc new maxima xcamb88 hfexch 1.00
+# cam 0.33 cam_alpha 0.19 cam_beta 0.46
+end
+task tddft energy
+
+dft 
+  direct
+  vectors input atomic
+  xc new maxima xcamlsd
+# xc new maxima xcamlsd hfexch 1.00
+# cam 0.3 cam_alpha 0.5 cam_beta 0.5
+end
+task tddft energy
+
+#set dft:cam_exch F
+set dft:direct   F
+#unset int:cando_txs
+
+#dft
+#  vectors input atomic
+#  xc new maxima xft97
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima gill96
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima xpbe96
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xsogga
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xsogga11
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xsogga11-x
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima xrevpbe
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima xrpbe
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xpkzb99
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xtpss03
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xm05
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xm05-2x
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xm06
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xm06-l
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xm06-2x
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xm06-hf
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xm08-hx
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xm08-so
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xm11-l
+#end
+#task tddft energy
+
+#dft
+#  direct
+#  vectors input atomic
+#  xc new maxima xm11 hfexch
+#  cam 0.25 cam_alpha 0.428 cam_beta 0.572
+#end
+#task tddft energy
+
+dft
+  direct
+  vectors input atomic
+  xc new maxima xwpbe 1.00 hfexch 1.00
+# cam 0.3 cam_alpha 0.00 cam_beta 1.00
+end
+task tddft energy
+
+#set dft:cam_exch F
+set dft:direct   F
+#unset int:cando_txs
+
+# meta-GGA exchange
+
+#dft
+#  vectors input atomic
+#  xc new maxima xvs98
+#end
+#task tddft energy
+
+# Hartree-Fock exchange + VNW_X correlation 
+
+dft
+  vectors input atomic
+  xc new maxima hfexch vwn_1
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch vwn_1_rpa
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch vwn_2
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch vwn_3
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch vwn_4
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch vwn_5
+end
+task tddft energy
+
+# Hartree-Fock exchange + LDA(PW91) correlation 
+
+dft
+  vectors input atomic
+  xc new maxima hfexch pw91lda
+end
+task tddft energy
+
+# Hartree-Fock exchange + GGA correlation 
+
+dft
+  vectors input atomic
+  xc new maxima hfexch cbecke97
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch cbecke97-1
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cbecke97-2
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cbecke97-3
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cbecke97-d
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cbecke97gga1
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cbecke98
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch lyp
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch perdew81
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch perdew86
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch perdew91
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch op
+#end
+#task tddft energy
+
+#dft
+#  odft
+#  vectors input atomic
+#  xc new maxima hfexch optc
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cft97
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch cpbe96
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cpkzb99
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch csogga11
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch csogga11-x
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch ctpss03
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm05
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm05-2x
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm06
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm06-l
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm06-2x
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm06-hf
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm08-hx
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm08-so
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm11
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm11-l
+#end
+#task tddft energy
+
+# Hartree-Fock exchange + meta-GGA correlation 
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch bc95
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cpw6b95
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cpwb6k
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cvs98
+#end
+#task tddft energy
+
+# GGA exchange + GGA correlation 
+
+# GGA exchange-correlation
+
+dft
+  vectors input atomic
+  xc new maxima acm
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima b1b95
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima b2plyp
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima b3lyp
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima b3p86
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima b3pw91
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima becke97
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima becke97-1
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima becke97-2
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima becke97-3
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima becke97-d
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima becke97gga1
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima becke98
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima bb1k
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima beckehandh
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima bhlyp
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima bop
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima mpw1k
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima mpw1b95
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima mpwb1k
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima optx optc
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima pbe96
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima revpbe
+# xc new maxima revpbe cpbe96
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima rpbe
+# xc new maxima rpbe cpbe96
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima pbeop
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima pw6b95
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima pwb6k
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima dldf
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima ft97
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hcth
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hcth120
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hcth147
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hcth407
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hcth407p
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hcthp14
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xpkzb99 cpkzb99
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xtpss03 ctpss03
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xctpssh
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima kt1
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima kt2
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima m05
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima m05-2x
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima m06
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima m06-l
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima m06-2x
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima m06-hf
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima m08-hx
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima m08-so
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima m11-l
+#end
+#task tddft energy
+
+#dft
+#  direct
+#  vectors input atomic
+#  xc new maxima m11
+#end
+#task tddft energy
+
+#set dft:cam_exch F
+set dft:direct   F
+#unset int:cando_txs
+
+dft
+  vectors input atomic
+  xc new maxima s12g
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima s12h
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima sogga
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima sogga11
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima sogga11-x
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima ssb-d
+end
+task tddft energy
+
+dft
+  direct
+  vectors input atomic
+  xc new maxima hse03
+end
+task tddft energy
+
+dft
+  direct
+  vectors input atomic
+  xc new maxima cam-s12g
+end
+task tddft energy
+
+dft
+  direct
+  vectors input atomic
+  xc new maxima cam-s12h
+end
+task tddft energy
+
+#set dft:cam_exch F
+set dft:direct   F
+#unset int:cando_txs

QA/tests/nwxc_mx_tddft_1kr/nwxc_mx_tddft_1kr.nw

@@ -0,0 +1,953 @@
+# $Id: nwxc_nwdft_1kr.nw 25133 2014-01-15 18:52:15Z d3y133 $
+echo
+start nwxc_dat
+
+geometry
+  symmetry d2h
+  bq 0.   0.  10.0 charge +0.01
+  bq 0.   0. -10.0 charge +0.01
+  bq 0.  10.   0.0 charge -0.01
+  bq 0. -10.   0.0 charge -0.01
+  Kr 0.0 0.0 0.0
+end
+
+# Basis set by N Godbout, DR Salahub, J Andzelm, E Wimmer,
+# Can J Chem 70, 560 (1992), DOI: 10.1139/v92-079.
+basis
+Kr    S
+ 121095.8700000             -0.0017062
+  18179.4990000             -0.0130372
+   4135.0244000             -0.0649915
+   1166.5606000             -0.2236678
+    379.5258400             -0.4665839
+    130.8760500             -0.3715006
+Kr    S
+    253.4819300              0.1097265
+     30.0462320             -0.6301801
+     12.5257890             -0.4442448
+Kr    S
+     23.2690980             -0.2343607
+      3.8678875              0.7351894
+      1.6436802              0.3983798
+Kr    S
+      2.7904565              0.2305767
+      0.4676485             -0.7249465
+Kr    S
+      0.1750899              1.0000000
+Kr    P
+   1659.8844000             -0.0083195
+    392.5200600             -0.0633941
+    124.8949600             -0.2500195
+     45.4285890             -0.5049266
+     17.0162090             -0.3497957
+Kr    P
+      9.3987393             -0.3290142
+      3.8150619             -0.5438178
+      1.5717667             -0.2324568
+Kr    P
+      0.8101745              0.3373338
+      0.3064747              0.5352931
+Kr    P
+      0.1093540              1.0000000
+Kr    D
+     67.8193990              0.0580719
+     19.0035410              0.2812775
+      6.1890315              0.5301052
+      1.9192995              0.4008533
+Kr    D
+      0.4020000              1.0000000
+end
+
+tddft
+  cis
+  nroots 1
+end
+
+# LDA exchange
+
+set "dft:weight derivatives" T
+dft
+  vectors input atomic
+  xc new maxima slater
+end
+task tddft energy
+
+# GGA exchange
+
+#dft
+#  vectors input atomic
+#  xc new maxima becke86b
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima becke88
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima xbecke97
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima xbecke97-1
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xbecke97-2
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xbecke97-3
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xbecke97-d
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xbecke97gga1
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xbecke98
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima mpw91
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima optx
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima xperdew91
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xpw6b95
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xpwb6k
+#end
+#task tddft energy
+
+dft
+  direct
+  vectors input atomic
+  xc new maxima xbnl07
+# xc new maxima xbnl07 hfexch 1.00
+# cam 0.5 cam_alpha 0.0 cam_beta 1.0
+end
+task tddft energy
+
+dft
+  direct
+  vectors input atomic
+  xc new maxima xcamb88
+# xc new maxima xcamb88 hfexch 1.00
+# cam 0.33 cam_alpha 0.19 cam_beta 0.46
+end
+task tddft energy
+
+dft 
+  direct
+  vectors input atomic
+  xc new maxima xcamlsd
+# xc new maxima xcamlsd hfexch 1.00
+# cam 0.3 cam_alpha 0.5 cam_beta 0.5
+end
+task tddft energy
+
+#set dft:cam_exch F
+set dft:direct   F
+#unset int:cando_txs
+
+#dft
+#  vectors input atomic
+#  xc new maxima xft97
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima gill96
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima xpbe96
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xsogga
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xsogga11
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xsogga11-x
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima xrevpbe
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima xrpbe
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xpkzb99
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xtpss03
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xm05
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xm05-2x
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xm06
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xm06-l
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xm06-2x
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xm06-hf
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xm08-hx
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xm08-so
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xm11-l
+#end
+#task tddft energy
+
+#dft
+#  direct
+#  vectors input atomic
+#  xc new maxima xm11 hfexch
+#  cam 0.25 cam_alpha 0.428 cam_beta 0.572
+#end
+#task tddft energy
+
+dft
+  direct
+  vectors input atomic
+  xc new maxima xwpbe 1.00 hfexch 1.00
+# cam 0.3 cam_alpha 0.00 cam_beta 1.00
+end
+task tddft energy
+
+#set dft:cam_exch F
+set dft:direct   F
+#unset int:cando_txs
+
+# meta-GGA exchange
+
+#dft
+#  vectors input atomic
+#  xc new maxima xvs98
+#end
+#task tddft energy
+
+# Hartree-Fock exchange + VNW_X correlation 
+
+dft
+  vectors input atomic
+  xc new maxima hfexch vwn_1
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch vwn_1_rpa
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch vwn_2
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch vwn_3
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch vwn_4
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch vwn_5
+end
+task tddft energy
+
+# Hartree-Fock exchange + LDA(PW91) correlation 
+
+dft
+  vectors input atomic
+  xc new maxima hfexch pw91lda
+end
+task tddft energy
+
+# Hartree-Fock exchange + GGA correlation 
+
+dft
+  vectors input atomic
+  xc new maxima hfexch cbecke97
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch cbecke97-1
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cbecke97-2
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cbecke97-3
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cbecke97-d
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cbecke97gga1
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cbecke98
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch lyp
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch perdew81
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch perdew86
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch perdew91
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch op
+#end
+#task tddft energy
+
+#dft
+#  odft
+#  vectors input atomic
+#  xc new maxima hfexch optc
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cft97
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch cpbe96
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cpkzb99
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch csogga11
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch csogga11-x
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch ctpss03
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm05
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm05-2x
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm06
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm06-l
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm06-2x
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm06-hf
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm08-hx
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm08-so
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm11
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm11-l
+#end
+#task tddft energy
+
+# Hartree-Fock exchange + meta-GGA correlation 
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch bc95
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cpw6b95
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cpwb6k
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cvs98
+#end
+#task tddft energy
+
+# GGA exchange + GGA correlation 
+
+# GGA exchange-correlation
+
+dft
+  vectors input atomic
+  xc new maxima acm
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima b1b95
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima b2plyp
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima b3lyp
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima b3p86
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima b3pw91
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima becke97
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima becke97-1
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima becke97-2
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima becke97-3
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima becke97-d
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima becke97gga1
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima becke98
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima bb1k
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima beckehandh
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima bhlyp
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima bop
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima mpw1k
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima mpw1b95
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima mpwb1k
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima optx optc
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima pbe96
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima revpbe
+# xc new maxima revpbe cpbe96
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima rpbe
+# xc new maxima rpbe cpbe96
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima pbeop
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima pw6b95
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima pwb6k
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima dldf
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima ft97
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hcth
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hcth120
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hcth147
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hcth407
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hcth407p
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hcthp14
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xpkzb99 cpkzb99
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xtpss03 ctpss03
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xctpssh
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima kt1
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima kt2
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima m05
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima m05-2x
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima m06
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima m06-l
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima m06-2x
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima m06-hf
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima m08-hx
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima m08-so
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima m11-l
+#end
+#task tddft energy
+
+#dft
+#  direct
+#  vectors input atomic
+#  xc new maxima m11
+#end
+#task tddft energy
+
+#set dft:cam_exch F
+set dft:direct   F
+#unset int:cando_txs
+
+dft
+  vectors input atomic
+  xc new maxima s12g
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima s12h
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima sogga
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima sogga11
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima sogga11-x
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima ssb-d
+end
+task tddft energy
+
+dft
+  direct
+  vectors input atomic
+  xc new maxima hse03
+end
+task tddft energy
+
+dft
+  direct
+  vectors input atomic
+  xc new maxima cam-s12g
+end
+task tddft energy
+
+dft
+  direct
+  vectors input atomic
+  xc new maxima cam-s12h
+end
+task tddft energy
+
+#set dft:cam_exch F
+set dft:direct   F
+#unset int:cando_txs

QA/tests/nwxc_mx_tddft_1ne/nwxc_mx_tddft_1ne.nw

@@ -0,0 +1,932 @@
+# $Id: nwxc_nwdft_1ne.nw 25133 2014-01-15 18:52:15Z d3y133 $
+echo
+start nwxc_dat
+
+geometry
+  symmetry d2h
+  bq 0.   0.  10.0 charge +0.01
+  bq 0.   0. -10.0 charge +0.01
+  bq 0.  10.   0.0 charge -0.01
+  bq 0. -10.   0.0 charge -0.01
+  Ne 0.0 0.0 0.0
+end
+
+# Basis set by N Godbout, DR Salahub, J Andzelm, E Wimmer,
+# Can J Chem 70, 560 (1992), DOI: 10.1139/v92-079.
+basis
+Ne    S
+   7883.8261000              0.0020375
+   1184.4055000              0.0155468
+    269.6730900              0.0759638
+     75.9416520              0.2511027
+     24.3210950              0.4804765
+      8.1832559              0.3251142
+Ne    S
+     17.4495240             -0.0790100
+      1.5516316              0.5676274
+Ne    S
+      0.4476985              1.0000000
+Ne    P
+     52.9038080              0.0187911
+     12.1233610              0.1157605
+      3.5859225              0.3342627
+      1.0921634              0.4778038
+Ne    P
+      0.2994419              1.0000000
+Ne    D
+      1.2000000              1.0000000
+end
+
+tddft
+  cis
+  nroots 1
+end
+
+# LDA exchange
+
+set "dft:weight derivatives" T
+dft
+  vectors input atomic
+  xc new maxima slater
+end
+task tddft energy
+
+# GGA exchange
+
+#dft
+#  vectors input atomic
+#  xc new maxima becke86b
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima becke88
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima xbecke97
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima xbecke97-1
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xbecke97-2
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xbecke97-3
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xbecke97-d
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xbecke97gga1
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xbecke98
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima mpw91
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima optx
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima xperdew91
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xpw6b95
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xpwb6k
+#end
+#task tddft energy
+
+dft
+  direct
+  vectors input atomic
+  xc new maxima xbnl07
+# xc new maxima xbnl07 hfexch 1.00
+# cam 0.5 cam_alpha 0.0 cam_beta 1.0
+end
+task tddft energy
+
+dft
+  direct
+  vectors input atomic
+  xc new maxima xcamb88
+# xc new maxima xcamb88 hfexch 1.00
+# cam 0.33 cam_alpha 0.19 cam_beta 0.46
+end
+task tddft energy
+
+dft 
+  direct
+  vectors input atomic
+  xc new maxima xcamlsd
+# xc new maxima xcamlsd hfexch 1.00
+# cam 0.3 cam_alpha 0.5 cam_beta 0.5
+end
+task tddft energy
+
+#set dft:cam_exch F
+set dft:direct   F
+#unset int:cando_txs
+
+#dft
+#  vectors input atomic
+#  xc new maxima xft97
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima gill96
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima xpbe96
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xsogga
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xsogga11
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xsogga11-x
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima xrevpbe
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima xrpbe
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xpkzb99
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xtpss03
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xm05
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xm05-2x
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xm06
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xm06-l
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xm06-2x
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xm06-hf
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xm08-hx
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xm08-so
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xm11-l
+#end
+#task tddft energy
+
+#dft
+#  direct
+#  vectors input atomic
+#  xc new maxima xm11 hfexch
+#  cam 0.25 cam_alpha 0.428 cam_beta 0.572
+#end
+#task tddft energy
+
+dft
+  direct
+  vectors input atomic
+  xc new maxima xwpbe 1.00 hfexch 1.00
+# cam 0.3 cam_alpha 0.00 cam_beta 1.00
+end
+task tddft energy
+
+#set dft:cam_exch F
+set dft:direct   F
+#unset int:cando_txs
+
+# meta-GGA exchange
+
+#dft
+#  vectors input atomic
+#  xc new maxima xvs98
+#end
+#task tddft energy
+
+# Hartree-Fock exchange + VNW_X correlation 
+
+dft
+  vectors input atomic
+  xc new maxima hfexch vwn_1
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch vwn_1_rpa
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch vwn_2
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch vwn_3
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch vwn_4
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch vwn_5
+end
+task tddft energy
+
+# Hartree-Fock exchange + LDA(PW91) correlation 
+
+dft
+  vectors input atomic
+  xc new maxima hfexch pw91lda
+end
+task tddft energy
+
+# Hartree-Fock exchange + GGA correlation 
+
+dft
+  vectors input atomic
+  xc new maxima hfexch cbecke97
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch cbecke97-1
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cbecke97-2
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cbecke97-3
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cbecke97-d
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cbecke97gga1
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cbecke98
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch lyp
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch perdew81
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch perdew86
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch perdew91
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch op
+#end
+#task tddft energy
+
+#dft
+#  odft
+#  vectors input atomic
+#  xc new maxima hfexch optc
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cft97
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch cpbe96
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cpkzb99
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch csogga11
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch csogga11-x
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch ctpss03
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm05
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm05-2x
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm06
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm06-l
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm06-2x
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm06-hf
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm08-hx
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm08-so
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm11
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm11-l
+#end
+#task tddft energy
+
+# Hartree-Fock exchange + meta-GGA correlation 
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch bc95
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cpw6b95
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cpwb6k
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cvs98
+#end
+#task tddft energy
+
+# GGA exchange + GGA correlation 
+
+# GGA exchange-correlation
+
+dft
+  vectors input atomic
+  xc new maxima acm
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima b1b95
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima b2plyp
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima b3lyp
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima b3p86
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima b3pw91
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima becke97
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima becke97-1
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima becke97-2
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima becke97-3
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima becke97-d
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima becke97gga1
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima becke98
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima bb1k
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima beckehandh
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima bhlyp
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima bop
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima mpw1k
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima mpw1b95
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima mpwb1k
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima optx optc
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima pbe96
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima revpbe
+# xc new maxima revpbe cpbe96
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima rpbe
+# xc new maxima rpbe cpbe96
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima pbeop
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima pw6b95
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima pwb6k
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima dldf
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima ft97
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hcth
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hcth120
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hcth147
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hcth407
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hcth407p
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hcthp14
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xpkzb99 cpkzb99
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xtpss03 ctpss03
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xctpssh
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima kt1
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima kt2
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima m05
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima m05-2x
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima m06
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima m06-l
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima m06-2x
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima m06-hf
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima m08-hx
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima m08-so
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima m11-l
+#end
+#task tddft energy
+
+#dft
+#  direct
+#  vectors input atomic
+#  xc new maxima m11
+#end
+#task tddft energy
+
+#set dft:cam_exch F
+set dft:direct   F
+#unset int:cando_txs
+
+dft
+  vectors input atomic
+  xc new maxima s12g
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima s12h
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima sogga
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima sogga11
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima sogga11-x
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima ssb-d
+end
+task tddft energy
+
+dft
+  direct
+  vectors input atomic
+  xc new maxima hse03
+end
+task tddft energy
+
+dft
+  direct
+  vectors input atomic
+  xc new maxima cam-s12g
+end
+task tddft energy
+
+dft
+  direct
+  vectors input atomic
+  xc new maxima cam-s12h
+end
+task tddft energy
+
+#set dft:cam_exch F
+set dft:direct   F
+#unset int:cando_txs

QA/tests/nwxc_mx_tddft_1xe/nwxc_mx_tddft_1xe.nw

@@ -0,0 +1,967 @@
+# $Id: nwxc_nwdft_1xe.nw 25133 2014-01-15 18:52:15Z d3y133 $
+echo
+start nwxc_dat
+
+geometry
+  symmetry d2h
+  bq 0.   0.  10.0 charge +0.01
+  bq 0.   0. -10.0 charge +0.01
+  bq 0.  10.   0.0 charge -0.01
+  bq 0. -10.   0.0 charge -0.01
+  Xe 0.0 0.0 0.0
+end
+
+# Basis set by N Godbout, DR Salahub, J Andzelm, E Wimmer,
+# Can J Chem 70, 560 (1992), DOI: 10.1139/v92-079.
+# Uncontracted the 2 outer S-functions from the core shell.
+basis
+Xe    S
+ 287346.8700000              0.0016071
+  43095.3010000              0.0123001
+   9784.1285000              0.0618025
+   2753.6384000              0.2153881
+    895.4391800              0.4621485
+    308.6236800              0.3863971
+Xe    S
+    583.9560900             -0.1143846
+     71.7851100              0.6332253
+     31.2157040              0.4410587
+Xe    S
+     57.1718900             -0.2722831
+     10.4504210              0.8478492
+      4.7963432              0.3049036
+Xe    S
+      9.6014044             -0.3450486
+      2.2451447              0.8196190
+      1.0382427              0.3896311
+Xe    S
+      1.7261286              0.2745400
+      0.3319892             -0.7609475
+Xe    S
+      0.1311516              1.0000000
+Xe    P
+   4259.5720000              0.0072162
+   1007.4760000              0.0556817
+    322.5573100              0.2335722
+    117.3065700              0.5044039
+     45.0438490              0.3665276
+Xe    P
+    171.1608300             -0.0253923
+     21.7103630              0.4944531
+      8.5862720              0.5735099
+Xe    P
+      3.9278209             -0.4347689
+      1.7347255             -0.5241963
+      0.7693813             -0.1184808
+Xe    P
+      0.5217671              0.3639488
+      0.2123886              0.5302511
+Xe    P
+      0.0817809              1.0000000
+Xe    D
+    443.5452000             -0.0123278
+    131.5612000             -0.0891627
+     19.6601230             -0.4998401
+     48.8163950             -0.3025428
+      7.9564419             -0.3134045
+Xe    D
+      6.8245385             -0.2537549
+      2.6049770             -0.5660708
+      0.9422192             -0.3511078
+Xe    D
+      0.2750000              1.0000000
+end
+
+tddft
+  cis
+  nroots 1
+end
+
+# LDA exchange
+
+set "dft:weight derivatives" T
+dft
+  vectors input atomic
+  xc new maxima slater
+end
+task tddft energy
+
+# GGA exchange
+
+#dft
+#  vectors input atomic
+#  xc new maxima becke86b
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima becke88
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima xbecke97
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima xbecke97-1
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xbecke97-2
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xbecke97-3
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xbecke97-d
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xbecke97gga1
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xbecke98
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima mpw91
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima optx
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima xperdew91
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xpw6b95
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xpwb6k
+#end
+#task tddft energy
+
+dft
+  direct
+  vectors input atomic
+  xc new maxima xbnl07
+# xc new maxima xbnl07 hfexch 1.00
+# cam 0.5 cam_alpha 0.0 cam_beta 1.0
+end
+task tddft energy
+
+dft
+  direct
+  vectors input atomic
+  xc new maxima xcamb88
+# xc new maxima xcamb88 hfexch 1.00
+# cam 0.33 cam_alpha 0.19 cam_beta 0.46
+end
+task tddft energy
+
+dft 
+  direct
+  vectors input atomic
+  xc new maxima xcamlsd
+# xc new maxima xcamlsd hfexch 1.00
+# cam 0.3 cam_alpha 0.5 cam_beta 0.5
+end
+task tddft energy
+
+#set dft:cam_exch F
+set dft:direct   F
+#unset int:cando_txs
+
+#dft
+#  vectors input atomic
+#  xc new maxima xft97
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima gill96
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima xpbe96
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xsogga
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xsogga11
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xsogga11-x
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima xrevpbe
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima xrpbe
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xpkzb99
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xtpss03
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xm05
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xm05-2x
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xm06
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xm06-l
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xm06-2x
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xm06-hf
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xm08-hx
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xm08-so
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xm11-l
+#end
+#task tddft energy
+
+#dft
+#  direct
+#  vectors input atomic
+#  xc new maxima xm11 hfexch
+#  cam 0.25 cam_alpha 0.428 cam_beta 0.572
+#end
+#task tddft energy
+
+dft
+  direct
+  vectors input atomic
+  xc new maxima xwpbe 1.00 hfexch 1.00
+# cam 0.3 cam_alpha 0.00 cam_beta 1.00
+end
+task tddft energy
+
+#set dft:cam_exch F
+set dft:direct   F
+#unset int:cando_txs
+
+# meta-GGA exchange
+
+#dft
+#  vectors input atomic
+#  xc new maxima xvs98
+#end
+#task tddft energy
+
+# Hartree-Fock exchange + VNW_X correlation 
+
+dft
+  vectors input atomic
+  xc new maxima hfexch vwn_1
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch vwn_1_rpa
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch vwn_2
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch vwn_3
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch vwn_4
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch vwn_5
+end
+task tddft energy
+
+# Hartree-Fock exchange + LDA(PW91) correlation 
+
+dft
+  vectors input atomic
+  xc new maxima hfexch pw91lda
+end
+task tddft energy
+
+# Hartree-Fock exchange + GGA correlation 
+
+dft
+  vectors input atomic
+  xc new maxima hfexch cbecke97
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch cbecke97-1
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cbecke97-2
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cbecke97-3
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cbecke97-d
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cbecke97gga1
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cbecke98
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch lyp
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch perdew81
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch perdew86
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch perdew91
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch op
+#end
+#task tddft energy
+
+#dft
+#  odft
+#  vectors input atomic
+#  xc new maxima hfexch optc
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cft97
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hfexch cpbe96
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cpkzb99
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch csogga11
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch csogga11-x
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch ctpss03
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm05
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm05-2x
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm06
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm06-l
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm06-2x
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm06-hf
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm08-hx
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm08-so
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm11
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cm11-l
+#end
+#task tddft energy
+
+# Hartree-Fock exchange + meta-GGA correlation 
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch bc95
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cpw6b95
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cpwb6k
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima hfexch cvs98
+#end
+#task tddft energy
+
+# GGA exchange + GGA correlation 
+
+# GGA exchange-correlation
+
+dft
+  vectors input atomic
+  xc new maxima acm
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima b1b95
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima b2plyp
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima b3lyp
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima b3p86
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima b3pw91
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima becke97
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima becke97-1
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima becke97-2
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima becke97-3
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima becke97-d
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima becke97gga1
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima becke98
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima bb1k
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima beckehandh
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima bhlyp
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima bop
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima mpw1k
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima mpw1b95
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima mpwb1k
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima optx optc
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima pbe96
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima revpbe
+# xc new maxima revpbe cpbe96
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima rpbe
+# xc new maxima rpbe cpbe96
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima pbeop
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima pw6b95
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima pwb6k
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima dldf
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima ft97
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hcth
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hcth120
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hcth147
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hcth407
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hcth407p
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima hcthp14
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xpkzb99 cpkzb99
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xtpss03 ctpss03
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima xctpssh
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima kt1
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima kt2
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima m05
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima m05-2x
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima m06
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima m06-l
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima m06-2x
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima m06-hf
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima m08-hx
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima m08-so
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima m11-l
+#end
+#task tddft energy
+
+#dft
+#  direct
+#  vectors input atomic
+#  xc new maxima m11
+#end
+#task tddft energy
+
+#set dft:cam_exch F
+set dft:direct   F
+#unset int:cando_txs
+
+dft
+  vectors input atomic
+  xc new maxima s12g
+end
+task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima s12h
+end
+task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima sogga
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima sogga11
+#end
+#task tddft energy
+
+#dft
+#  vectors input atomic
+#  xc new maxima sogga11-x
+#end
+#task tddft energy
+
+dft
+  vectors input atomic
+  xc new maxima ssb-d
+end
+task tddft energy
+
+dft
+  direct
+  vectors input atomic
+  xc new maxima hse03
+end
+task tddft energy
+
+dft
+  direct
+  vectors input atomic
+  xc new maxima cam-s12g
+end
+task tddft energy
+
+dft
+  direct
+  vectors input atomic
+  xc new maxima cam-s12h
+end
+task tddft energy
+
+#set dft:cam_exch F
+set dft:direct   F
+#unset int:cando_txs