HvD: Test cases for the meta-GGA instability problem. Hopefully we can delete

this stuff at a later point but for now we need it to get all the current
meta-GGA implementations in sync (hand coded, automatic differentiation,
symbolic algebra).

QA/tests/metagga_li4h4_0_dldf_dldf/metagga_li4h4_0_dldf_dldf.nw

@@ -0,0 +1,31 @@
+echo
+start metagga_dat
+geometry noautosym
+   li           -0.86951255    -0.86951258    -0.86951257
+   h            -0.94323913    -0.94323915     0.94323910
+   h            -0.94323915     0.94323911    -0.94323918
+   h             0.94323909    -0.94323917    -0.94323918
+   li            0.86951263     0.86951263    -0.86951264
+   li            0.86951266    -0.86951265     0.86951266
+   li           -0.86951267     0.86951268     0.86951268
+   h             0.94323913     0.94323913     0.94323914
+end
+
+basis
+  * library "6-311++G(2d,2p)"
+end
+
+dft
+  direct
+  # there no facility to request the exchange or correlation components by themselves.
+  xc dldf
+  maxiter 1000
+end
+
+driver
+  clear
+  maxiter 100
+end
+
+task dft optimize
+task dft frequencies numerical

QA/tests/metagga_li4h4_0_hfx_b95/metagga_li4h4_0_hfx_b95.nw

@@ -0,0 +1,30 @@
+echo
+start metagga_dat
+geometry noautosym
+   li           -0.86951255    -0.86951258    -0.86951257
+   h            -0.94323913    -0.94323915     0.94323910
+   h            -0.94323915     0.94323911    -0.94323918
+   h             0.94323909    -0.94323917    -0.94323918
+   li            0.86951263     0.86951263    -0.86951264
+   li            0.86951266    -0.86951265     0.86951266
+   li           -0.86951267     0.86951268     0.86951268
+   h             0.94323913     0.94323913     0.94323914
+end
+
+basis
+  * library "6-311++G(2d,2p)"
+end
+
+dft
+  direct
+  xc hfexch bc95
+  maxiter 100
+end
+
+driver
+  clear
+  maxiter 100
+end
+
+task dft optimize
+task dft frequencies numerical

QA/tests/metagga_li4h4_0_m05_0/metagga_li4h4_0_m05_0.nw

@@ -0,0 +1,30 @@
+echo
+start metagga_dat
+geometry noautosym
+   li           -0.86951255    -0.86951258    -0.86951257
+   h            -0.94323913    -0.94323915     0.94323910
+   h            -0.94323915     0.94323911    -0.94323918
+   h             0.94323909    -0.94323917    -0.94323918
+   li            0.86951263     0.86951263    -0.86951264
+   li            0.86951266    -0.86951265     0.86951266
+   li           -0.86951267     0.86951268     0.86951268
+   h             0.94323913     0.94323913     0.94323914
+end
+
+basis
+  * library "6-311++G(2d,2p)"
+end
+
+dft
+  direct
+  xc xm05
+  maxiter 1000
+end
+
+driver
+  clear
+  maxiter 100
+end
+
+task dft optimize
+task dft frequencies numerical

QA/tests/metagga_li4h4_0_m05_m05/metagga_li4h4_0_m05_m05.nw

@@ -0,0 +1,30 @@
+echo
+start metagga_dat
+geometry noautosym
+   li           -0.86951255    -0.86951258    -0.86951257
+   h            -0.94323913    -0.94323915     0.94323910
+   h            -0.94323915     0.94323911    -0.94323918
+   h             0.94323909    -0.94323917    -0.94323918
+   li            0.86951263     0.86951263    -0.86951264
+   li            0.86951266    -0.86951265     0.86951266
+   li           -0.86951267     0.86951268     0.86951268
+   h             0.94323913     0.94323913     0.94323914
+end
+
+basis
+  * library "6-311++G(2d,2p)"
+end
+
+dft
+  direct
+  xc xm05 cm05
+  maxiter 1000
+end
+
+driver
+  clear
+  maxiter 100
+end
+
+task dft optimize
+task dft frequencies numerical

QA/tests/metagga_li4h4_0_m062x_0/metagga_li4h4_0_m062x_0.nw

@@ -0,0 +1,30 @@
+echo
+start metagga_dat
+geometry noautosym
+   li           -0.86951255    -0.86951258    -0.86951257
+   h            -0.94323913    -0.94323915     0.94323910
+   h            -0.94323915     0.94323911    -0.94323918
+   h             0.94323909    -0.94323917    -0.94323918
+   li            0.86951263     0.86951263    -0.86951264
+   li            0.86951266    -0.86951265     0.86951266
+   li           -0.86951267     0.86951268     0.86951268
+   h             0.94323913     0.94323913     0.94323914
+end
+
+basis
+  * library "6-311++G(2d,2p)"
+end
+
+dft
+  direct
+  xc xm06-2x
+  maxiter 1000
+end
+
+driver
+  clear
+  maxiter 100
+end
+
+task dft optimize
+task dft frequencies numerical

QA/tests/metagga_li4h4_0_m062x_m06/metagga_li4h4_0_m062x_m06.nw

@@ -0,0 +1,30 @@
+echo
+start metagga_dat
+geometry noautosym
+   li           -0.86951255    -0.86951258    -0.86951257
+   h            -0.94323913    -0.94323915     0.94323910
+   h            -0.94323915     0.94323911    -0.94323918
+   h             0.94323909    -0.94323917    -0.94323918
+   li            0.86951263     0.86951263    -0.86951264
+   li            0.86951266    -0.86951265     0.86951266
+   li           -0.86951267     0.86951268     0.86951268
+   h             0.94323913     0.94323913     0.94323914
+end
+
+basis
+  * library "6-311++G(2d,2p)"
+end
+
+dft
+  direct
+  xc xm06-2x cm06
+  maxiter 1000
+end
+
+driver
+  clear
+  maxiter 100
+end
+
+task dft optimize
+task dft frequencies numerical

QA/tests/metagga_li4h4_0_m06_0/metagga_li4h4_0_m06_0.nw

@@ -0,0 +1,30 @@
+echo
+start metagga_dat
+geometry noautosym
+   li           -0.86951255    -0.86951258    -0.86951257
+   h            -0.94323913    -0.94323915     0.94323910
+   h            -0.94323915     0.94323911    -0.94323918
+   h             0.94323909    -0.94323917    -0.94323918
+   li            0.86951263     0.86951263    -0.86951264
+   li            0.86951266    -0.86951265     0.86951266
+   li           -0.86951267     0.86951268     0.86951268
+   h             0.94323913     0.94323913     0.94323914
+end
+
+basis
+  * library "6-311++G(2d,2p)"
+end
+
+dft
+  direct
+  xc xm06
+  maxiter 1000
+end
+
+driver
+  clear
+  maxiter 100
+end
+
+task dft optimize
+task dft frequencies numerical

QA/tests/metagga_li4h4_0_m06_m06/metagga_li4h4_0_m06_m06.nw

@@ -0,0 +1,30 @@
+echo
+start metagga_dat
+geometry noautosym
+   li           -0.86951255    -0.86951258    -0.86951257
+   h            -0.94323913    -0.94323915     0.94323910
+   h            -0.94323915     0.94323911    -0.94323918
+   h             0.94323909    -0.94323917    -0.94323918
+   li            0.86951263     0.86951263    -0.86951264
+   li            0.86951266    -0.86951265     0.86951266
+   li           -0.86951267     0.86951268     0.86951268
+   h             0.94323913     0.94323913     0.94323914
+end
+
+basis
+  * library "6-311++G(2d,2p)"
+end
+
+dft
+  direct
+  xc xm06 cm06
+  maxiter 1000
+end
+
+driver
+  clear
+  maxiter 100
+end
+
+task dft optimize
+task dft frequencies numerical

QA/tests/metagga_li4h4_0_m08hx_0/metagga_li4h4_0_m08hx_0.nw

@@ -0,0 +1,30 @@
+echo
+start metagga_dat
+geometry noautosym
+   li           -0.86951255    -0.86951258    -0.86951257
+   h            -0.94323913    -0.94323915     0.94323910
+   h            -0.94323915     0.94323911    -0.94323918
+   h             0.94323909    -0.94323917    -0.94323918
+   li            0.86951263     0.86951263    -0.86951264
+   li            0.86951266    -0.86951265     0.86951266
+   li           -0.86951267     0.86951268     0.86951268
+   h             0.94323913     0.94323913     0.94323914
+end
+
+basis
+  * library "6-311++G(2d,2p)"
+end
+
+dft
+  direct
+  xc xm08-hx
+  maxiter 1000
+end
+
+driver
+  clear
+  maxiter 100
+end
+
+task dft optimize
+task dft frequencies numerical

QA/tests/metagga_li4h4_0_m08hx_m08hx/metagga_li4h4_0_m08hx_m08hx.nw

@@ -0,0 +1,30 @@
+echo
+start metagga_dat
+geometry noautosym
+   li           -0.86951255    -0.86951258    -0.86951257
+   h            -0.94323913    -0.94323915     0.94323910
+   h            -0.94323915     0.94323911    -0.94323918
+   h             0.94323909    -0.94323917    -0.94323918
+   li            0.86951263     0.86951263    -0.86951264
+   li            0.86951266    -0.86951265     0.86951266
+   li           -0.86951267     0.86951268     0.86951268
+   h             0.94323913     0.94323913     0.94323914
+end
+
+basis
+  * library "6-311++G(2d,2p)"
+end
+
+dft
+  direct
+  xc xm08-hx cm08-hx
+  maxiter 1000
+end
+
+driver
+  clear
+  maxiter 100
+end
+
+task dft optimize
+task dft frequencies numerical

QA/tests/metagga_li4h4_0_m11_0/metagga_li4h4_0_m11_0.nw

@@ -0,0 +1,30 @@
+echo
+start metagga_dat
+geometry noautosym
+   li           -0.86951255    -0.86951258    -0.86951257
+   h            -0.94323913    -0.94323915     0.94323910
+   h            -0.94323915     0.94323911    -0.94323918
+   h             0.94323909    -0.94323917    -0.94323918
+   li            0.86951263     0.86951263    -0.86951264
+   li            0.86951266    -0.86951265     0.86951266
+   li           -0.86951267     0.86951268     0.86951268
+   h             0.94323913     0.94323913     0.94323914
+end
+
+basis
+  * library "6-311++G(2d,2p)"
+end
+
+dft
+  direct
+  xc xm11
+  maxiter 1000
+end
+
+driver
+  clear
+  maxiter 100
+end
+
+task dft optimize
+task dft frequencies numerical

QA/tests/metagga_li4h4_0_m11_m11/metagga_li4h4_0_m11_m11.nw

@@ -0,0 +1,30 @@
+echo
+start metagga_dat
+geometry noautosym
+   li           -0.86951255    -0.86951258    -0.86951257
+   h            -0.94323913    -0.94323915     0.94323910
+   h            -0.94323915     0.94323911    -0.94323918
+   h             0.94323909    -0.94323917    -0.94323918
+   li            0.86951263     0.86951263    -0.86951264
+   li            0.86951266    -0.86951265     0.86951266
+   li           -0.86951267     0.86951268     0.86951268
+   h             0.94323913     0.94323913     0.94323914
+end
+
+basis
+  * library "6-311++G(2d,2p)"
+end
+
+dft
+  direct
+  xc xm11 cm11
+  maxiter 1000
+end
+
+driver
+  clear
+  maxiter 100
+end
+
+task dft optimize
+task dft frequencies numerical

QA/tests/metagga_li4h4_0_pkzb_0/metagga_li4h4_0_pkzb_0.nw

@@ -0,0 +1,30 @@
+echo
+start metagga_dat
+geometry noautosym
+   li           -0.86951255    -0.86951258    -0.86951257
+   h            -0.94323913    -0.94323915     0.94323910
+   h            -0.94323915     0.94323911    -0.94323918
+   h             0.94323909    -0.94323917    -0.94323918
+   li            0.86951263     0.86951263    -0.86951264
+   li            0.86951266    -0.86951265     0.86951266
+   li           -0.86951267     0.86951268     0.86951268
+   h             0.94323913     0.94323913     0.94323914
+end
+
+basis
+  * library "6-311++G(2d,2p)"
+end
+
+dft
+  direct
+  xc xpkzb99
+  maxiter 1000
+end
+
+driver
+  clear
+  maxiter 100
+end
+
+task dft optimize
+task dft frequencies numerical

QA/tests/metagga_li4h4_0_pkzb_pkzb/metagga_li4h4_0_pkzb_pkzb.nw

@@ -0,0 +1,30 @@
+echo
+start metagga_dat
+geometry noautosym
+   li           -0.86951255    -0.86951258    -0.86951257
+   h            -0.94323913    -0.94323915     0.94323910
+   h            -0.94323915     0.94323911    -0.94323918
+   h             0.94323909    -0.94323917    -0.94323918
+   li            0.86951263     0.86951263    -0.86951264
+   li            0.86951266    -0.86951265     0.86951266
+   li           -0.86951267     0.86951268     0.86951268
+   h             0.94323913     0.94323913     0.94323914
+end
+
+basis
+  * library "6-311++G(2d,2p)"
+end
+
+dft
+  direct
+  xc xpkzb99 cpkzb99
+  maxiter 1000
+end
+
+driver
+  clear
+  maxiter 100
+end
+
+task dft optimize
+task dft frequencies numerical

QA/tests/metagga_li4h4_0_tpss_0/metagga_li4h4_0_tpss_0.nw

@@ -0,0 +1,30 @@
+echo
+start metagga_dat
+geometry noautosym
+   li           -0.86951255    -0.86951258    -0.86951257
+   h            -0.94323913    -0.94323915     0.94323910
+   h            -0.94323915     0.94323911    -0.94323918
+   h             0.94323909    -0.94323917    -0.94323918
+   li            0.86951263     0.86951263    -0.86951264
+   li            0.86951266    -0.86951265     0.86951266
+   li           -0.86951267     0.86951268     0.86951268
+   h             0.94323913     0.94323913     0.94323914
+end
+
+basis
+  * library "6-311++G(2d,2p)"
+end
+
+dft
+  direct
+  xc xtpss03
+  maxiter 1000
+end
+
+driver
+  clear
+  maxiter 100
+end
+
+task dft optimize
+task dft frequencies numerical

QA/tests/metagga_li4h4_0_tpss_tpss/metagga_li4h4_0_tpss_tpss.nw

@@ -0,0 +1,30 @@
+echo
+start metagga_dat
+geometry noautosym
+   li           -0.86951255    -0.86951258    -0.86951257
+   h            -0.94323913    -0.94323915     0.94323910
+   h            -0.94323915     0.94323911    -0.94323918
+   h             0.94323909    -0.94323917    -0.94323918
+   li            0.86951263     0.86951263    -0.86951264
+   li            0.86951266    -0.86951265     0.86951266
+   li           -0.86951267     0.86951268     0.86951268
+   h             0.94323913     0.94323913     0.94323914
+end
+
+basis
+  * library "6-311++G(2d,2p)"
+end
+
+dft
+  direct
+  xc xtpss03 ctpss03
+  maxiter 1000
+end
+
+driver
+  clear
+  maxiter 100
+end
+
+task dft optimize
+task dft frequencies numerical

QA/tests/metagga_li4h4_0_vs98_0/metagga_li4h4_0_vs98_0.nw

@@ -0,0 +1,30 @@
+echo
+start metagga_dat
+geometry noautosym
+   li           -0.86951255    -0.86951258    -0.86951257
+   h            -0.94323913    -0.94323915     0.94323910
+   h            -0.94323915     0.94323911    -0.94323918
+   h             0.94323909    -0.94323917    -0.94323918
+   li            0.86951263     0.86951263    -0.86951264
+   li            0.86951266    -0.86951265     0.86951266
+   li           -0.86951267     0.86951268     0.86951268
+   h             0.94323913     0.94323913     0.94323914
+end
+
+basis
+  * library "6-311++G(2d,2p)"
+end
+
+dft
+  direct
+  xc xvs98
+  maxiter 1000
+end
+
+driver
+  clear
+  maxiter 100
+end
+
+task dft optimize
+task dft frequencies numerical

QA/tests/metagga_li4h4_0_vs98_vs98/metagga_li4h4_0_vs98_vs98.nw

@@ -0,0 +1,30 @@
+echo
+start metagga_dat
+geometry noautosym
+   li           -0.86951255    -0.86951258    -0.86951257
+   h            -0.94323913    -0.94323915     0.94323910
+   h            -0.94323915     0.94323911    -0.94323918
+   h             0.94323909    -0.94323917    -0.94323918
+   li            0.86951263     0.86951263    -0.86951264
+   li            0.86951266    -0.86951265     0.86951266
+   li           -0.86951267     0.86951268     0.86951268
+   h             0.94323913     0.94323913     0.94323914
+end
+
+basis
+  * library "6-311++G(2d,2p)"
+end
+
+dft
+  direct
+  xc xvs98 cvs98
+  maxiter 1000
+end
+
+driver
+  clear
+  maxiter 100
+end
+
+task dft optimize
+task dft frequencies numerical

QA/tests/metagga_li4h4_1_dldf_dldf/metagga_li4h4_1_dldf_dldf.nw

@@ -0,0 +1,34 @@
+echo
+start metagga_dat
+geometry noautosym
+   li        -0.91515825    -1.07210472    -0.90562941
+   h         -0.91591765    -0.90670004     0.88759515
+   h         -0.29962839     1.27515914    -0.28845749
+   h          0.87878734    -0.89504261    -0.93360279
+   li         1.22182214     0.75373418    -1.22261459
+   li         0.87097426    -1.13269424     0.85448224
+   li        -1.20238464     0.74087268     1.24480228
+   h          0.36150521     1.23677562     0.36342460
+end
+charge +1
+
+basis
+  * library "6-311++G(2d,2p)"
+end
+
+dft
+  direct
+  odft
+  mult 2
+  # there is no facility to request the exchange or correlation components by themselves
+  xc dldf
+  maxiter 100
+end
+
+driver
+  clear
+  maxiter 100
+end
+
+task dft optimize
+task dft frequencies numerical

QA/tests/metagga_li4h4_1_hfx_b95/metagga_li4h4_1_hfx_b95.nw

@@ -0,0 +1,33 @@
+echo
+start metagga_dat
+geometry noautosym
+   li        -0.91515825    -1.07210472    -0.90562941
+   h         -0.91591765    -0.90670004     0.88759515
+   h         -0.29962839     1.27515914    -0.28845749
+   h          0.87878734    -0.89504261    -0.93360279
+   li         1.22182214     0.75373418    -1.22261459
+   li         0.87097426    -1.13269424     0.85448224
+   li        -1.20238464     0.74087268     1.24480228
+   h          0.36150521     1.23677562     0.36342460
+end
+charge +1
+
+basis
+  * library "6-311++G(2d,2p)"
+end
+
+dft
+  direct
+  odft
+  mult 2
+  xc hfexch bc95
+  maxiter 100
+end
+
+driver
+  clear
+  maxiter 100
+end
+
+task dft optimize
+task dft frequencies numerical

QA/tests/metagga_li4h4_1_m05_0/metagga_li4h4_1_m05_0.nw

@@ -0,0 +1,33 @@
+echo
+start metagga_dat
+geometry noautosym
+   li        -0.91515825    -1.07210472    -0.90562941
+   h         -0.91591765    -0.90670004     0.88759515
+   h         -0.29962839     1.27515914    -0.28845749
+   h          0.87878734    -0.89504261    -0.93360279
+   li         1.22182214     0.75373418    -1.22261459
+   li         0.87097426    -1.13269424     0.85448224
+   li        -1.20238464     0.74087268     1.24480228
+   h          0.36150521     1.23677562     0.36342460
+end
+charge +1
+
+basis
+  * library "6-311++G(2d,2p)"
+end
+
+dft
+  direct
+  odft
+  mult 2
+  xc xm05
+  maxiter 100
+end
+
+driver
+  clear
+  maxiter 100
+end
+
+task dft optimize
+task dft frequencies numerical

QA/tests/metagga_li4h4_1_m05_m05/metagga_li4h4_1_m05_m05.nw

@@ -0,0 +1,33 @@
+echo
+start metagga_dat
+geometry noautosym
+   li        -0.91515825    -1.07210472    -0.90562941
+   h         -0.91591765    -0.90670004     0.88759515
+   h         -0.29962839     1.27515914    -0.28845749
+   h          0.87878734    -0.89504261    -0.93360279
+   li         1.22182214     0.75373418    -1.22261459
+   li         0.87097426    -1.13269424     0.85448224
+   li        -1.20238464     0.74087268     1.24480228
+   h          0.36150521     1.23677562     0.36342460
+end
+charge +1
+
+basis
+  * library "6-311++G(2d,2p)"
+end
+
+dft
+  direct
+  odft
+  mult 2
+  xc xm05 cm05
+  maxiter 100
+end
+
+driver
+  clear
+  maxiter 100
+end
+
+task dft optimize
+task dft frequencies numerical

QA/tests/metagga_li4h4_1_m062x_0/metagga_li4h4_1_m062x_0.nw

@@ -0,0 +1,33 @@
+echo
+start metagga_dat
+geometry noautosym
+   li        -0.91515825    -1.07210472    -0.90562941
+   h         -0.91591765    -0.90670004     0.88759515
+   h         -0.29962839     1.27515914    -0.28845749
+   h          0.87878734    -0.89504261    -0.93360279
+   li         1.22182214     0.75373418    -1.22261459
+   li         0.87097426    -1.13269424     0.85448224
+   li        -1.20238464     0.74087268     1.24480228
+   h          0.36150521     1.23677562     0.36342460
+end
+charge +1
+
+basis
+  * library "6-311++G(2d,2p)"
+end
+
+dft
+  direct
+  odft
+  mult 2
+  xc xm06-2x
+  maxiter 100
+end
+
+driver
+  clear
+  maxiter 100
+end
+
+task dft optimize
+task dft frequencies numerical

QA/tests/metagga_li4h4_1_m062x_m06/metagga_li4h4_1_m062x_m06.nw

@@ -0,0 +1,33 @@
+echo
+start metagga_dat
+geometry noautosym
+   li        -0.91515825    -1.07210472    -0.90562941
+   h         -0.91591765    -0.90670004     0.88759515
+   h         -0.29962839     1.27515914    -0.28845749
+   h          0.87878734    -0.89504261    -0.93360279
+   li         1.22182214     0.75373418    -1.22261459
+   li         0.87097426    -1.13269424     0.85448224
+   li        -1.20238464     0.74087268     1.24480228
+   h          0.36150521     1.23677562     0.36342460
+end
+charge +1
+
+basis
+  * library "6-311++G(2d,2p)"
+end
+
+dft
+  direct
+  odft
+  mult 2
+  xc xm06-2x cm06
+  maxiter 100
+end
+
+driver
+  clear
+  maxiter 100
+end
+
+task dft optimize
+task dft frequencies numerical

QA/tests/metagga_li4h4_1_m06_0/metagga_li4h4_1_m06_0.nw

@@ -0,0 +1,33 @@
+echo
+start metagga_dat
+geometry noautosym
+   li        -0.91515825    -1.07210472    -0.90562941
+   h         -0.91591765    -0.90670004     0.88759515
+   h         -0.29962839     1.27515914    -0.28845749
+   h          0.87878734    -0.89504261    -0.93360279
+   li         1.22182214     0.75373418    -1.22261459
+   li         0.87097426    -1.13269424     0.85448224
+   li        -1.20238464     0.74087268     1.24480228
+   h          0.36150521     1.23677562     0.36342460
+end
+charge +1
+
+basis
+  * library "6-311++G(2d,2p)"
+end
+
+dft
+  direct
+  odft
+  mult 2
+  xc xm06
+  maxiter 100
+end
+
+driver
+  clear
+  maxiter 100
+end
+
+task dft optimize
+task dft frequencies numerical

QA/tests/metagga_li4h4_1_m06_m06/metagga_li4h4_1_m06_m06.nw

@@ -0,0 +1,33 @@
+echo
+start metagga_dat
+geometry noautosym
+   li        -0.91515825    -1.07210472    -0.90562941
+   h         -0.91591765    -0.90670004     0.88759515
+   h         -0.29962839     1.27515914    -0.28845749
+   h          0.87878734    -0.89504261    -0.93360279
+   li         1.22182214     0.75373418    -1.22261459
+   li         0.87097426    -1.13269424     0.85448224
+   li        -1.20238464     0.74087268     1.24480228
+   h          0.36150521     1.23677562     0.36342460
+end
+charge +1
+
+basis
+  * library "6-311++G(2d,2p)"
+end
+
+dft
+  direct
+  odft
+  mult 2
+  xc xm06 cm06
+  maxiter 100
+end
+
+driver
+  clear
+  maxiter 100
+end
+
+task dft optimize
+task dft frequencies numerical

QA/tests/metagga_li4h4_1_m08hx_0/metagga_li4h4_1_m08hx_0.nw

@@ -0,0 +1,33 @@
+echo
+start metagga_dat
+geometry noautosym
+   li        -0.91515825    -1.07210472    -0.90562941
+   h         -0.91591765    -0.90670004     0.88759515
+   h         -0.29962839     1.27515914    -0.28845749
+   h          0.87878734    -0.89504261    -0.93360279
+   li         1.22182214     0.75373418    -1.22261459
+   li         0.87097426    -1.13269424     0.85448224
+   li        -1.20238464     0.74087268     1.24480228
+   h          0.36150521     1.23677562     0.36342460
+end
+charge +1
+
+basis
+  * library "6-311++G(2d,2p)"
+end
+
+dft
+  direct
+  odft
+  mult 2
+  xc xm08-hx
+  maxiter 100
+end
+
+driver
+  clear
+  maxiter 100
+end
+
+task dft optimize
+task dft frequencies numerical

QA/tests/metagga_li4h4_1_m08hx_m08hx/metagga_li4h4_1_m08hx_m08hx.nw

@@ -0,0 +1,33 @@
+echo
+start metagga_dat
+geometry noautosym
+   li        -0.91515825    -1.07210472    -0.90562941
+   h         -0.91591765    -0.90670004     0.88759515
+   h         -0.29962839     1.27515914    -0.28845749
+   h          0.87878734    -0.89504261    -0.93360279
+   li         1.22182214     0.75373418    -1.22261459
+   li         0.87097426    -1.13269424     0.85448224
+   li        -1.20238464     0.74087268     1.24480228
+   h          0.36150521     1.23677562     0.36342460
+end
+charge +1
+
+basis
+  * library "6-311++G(2d,2p)"
+end
+
+dft
+  direct
+  odft
+  mult 2
+  xc xm08-hx cm08-hx
+  maxiter 100
+end
+
+driver
+  clear
+  maxiter 100
+end
+
+task dft optimize
+task dft frequencies numerical

QA/tests/metagga_li4h4_1_m11_0/metagga_li4h4_1_m11_0.nw

@@ -0,0 +1,33 @@
+echo
+start metagga_dat
+geometry noautosym
+   li        -0.91515825    -1.07210472    -0.90562941
+   h         -0.91591765    -0.90670004     0.88759515
+   h         -0.29962839     1.27515914    -0.28845749
+   h          0.87878734    -0.89504261    -0.93360279
+   li         1.22182214     0.75373418    -1.22261459
+   li         0.87097426    -1.13269424     0.85448224
+   li        -1.20238464     0.74087268     1.24480228
+   h          0.36150521     1.23677562     0.36342460
+end
+charge +1
+
+basis
+  * library "6-311++G(2d,2p)"
+end
+
+dft
+  direct
+  odft
+  mult 2
+  xc xm11
+  maxiter 100
+end
+
+driver
+  clear
+  maxiter 100
+end
+
+task dft optimize
+task dft frequencies numerical

QA/tests/metagga_li4h4_1_m11_m11/metagga_li4h4_1_m11_m11.nw

@@ -0,0 +1,33 @@
+echo
+start metagga_dat
+geometry noautosym
+   li        -0.91515825    -1.07210472    -0.90562941
+   h         -0.91591765    -0.90670004     0.88759515
+   h         -0.29962839     1.27515914    -0.28845749
+   h          0.87878734    -0.89504261    -0.93360279
+   li         1.22182214     0.75373418    -1.22261459
+   li         0.87097426    -1.13269424     0.85448224
+   li        -1.20238464     0.74087268     1.24480228
+   h          0.36150521     1.23677562     0.36342460
+end
+charge +1
+
+basis
+  * library "6-311++G(2d,2p)"
+end
+
+dft
+  direct
+  odft
+  mult 2
+  xc xm11 cm11
+  maxiter 100
+end
+
+driver
+  clear
+  maxiter 100
+end
+
+task dft optimize
+task dft frequencies numerical

QA/tests/metagga_li4h4_1_pkzb_0/metagga_li4h4_1_pkzb_0.nw

@@ -0,0 +1,33 @@
+echo
+start metagga_dat
+geometry noautosym
+   li        -0.91515825    -1.07210472    -0.90562941
+   h         -0.91591765    -0.90670004     0.88759515
+   h         -0.29962839     1.27515914    -0.28845749
+   h          0.87878734    -0.89504261    -0.93360279
+   li         1.22182214     0.75373418    -1.22261459
+   li         0.87097426    -1.13269424     0.85448224
+   li        -1.20238464     0.74087268     1.24480228
+   h          0.36150521     1.23677562     0.36342460
+end
+charge +1
+
+basis
+  * library "6-311++G(2d,2p)"
+end
+
+dft
+  direct
+  odft
+  mult 2
+  xc xpkzb99
+  maxiter 100
+end
+
+driver
+  clear
+  maxiter 100
+end
+
+task dft optimize
+task dft frequencies numerical

QA/tests/metagga_li4h4_1_pkzb_pkzb/metagga_li4h4_1_pkzb_pkzb.nw

@@ -0,0 +1,33 @@
+echo
+start metagga_dat
+geometry noautosym
+   li        -0.91515825    -1.07210472    -0.90562941
+   h         -0.91591765    -0.90670004     0.88759515
+   h         -0.29962839     1.27515914    -0.28845749
+   h          0.87878734    -0.89504261    -0.93360279
+   li         1.22182214     0.75373418    -1.22261459
+   li         0.87097426    -1.13269424     0.85448224
+   li        -1.20238464     0.74087268     1.24480228
+   h          0.36150521     1.23677562     0.36342460
+end
+charge +1
+
+basis
+  * library "6-311++G(2d,2p)"
+end
+
+dft
+  direct
+  odft
+  mult 2
+  xc xpkzb99 cpkzb99
+  maxiter 100
+end
+
+driver
+  clear
+  maxiter 100
+end
+
+task dft optimize
+task dft frequencies numerical

QA/tests/metagga_li4h4_1_tpss_0/metagga_li4h4_1_tpss_0.nw

@@ -0,0 +1,33 @@
+echo
+start metagga_dat
+geometry noautosym
+   li        -0.91515825    -1.07210472    -0.90562941
+   h         -0.91591765    -0.90670004     0.88759515
+   h         -0.29962839     1.27515914    -0.28845749
+   h          0.87878734    -0.89504261    -0.93360279
+   li         1.22182214     0.75373418    -1.22261459
+   li         0.87097426    -1.13269424     0.85448224
+   li        -1.20238464     0.74087268     1.24480228
+   h          0.36150521     1.23677562     0.36342460
+end
+charge +1
+
+basis
+  * library "6-311++G(2d,2p)"
+end
+
+dft
+  direct
+  odft
+  mult 2
+  xc xtpss03
+  maxiter 100
+end
+
+driver
+  clear
+  maxiter 100
+end
+
+task dft optimize
+task dft frequencies numerical

QA/tests/metagga_li4h4_1_tpss_tpss/metagga_li4h4_1_tpss_tpss.nw

@@ -0,0 +1,33 @@
+echo
+start metagga_dat
+geometry noautosym
+   li        -0.91515825    -1.07210472    -0.90562941
+   h         -0.91591765    -0.90670004     0.88759515
+   h         -0.29962839     1.27515914    -0.28845749
+   h          0.87878734    -0.89504261    -0.93360279
+   li         1.22182214     0.75373418    -1.22261459
+   li         0.87097426    -1.13269424     0.85448224
+   li        -1.20238464     0.74087268     1.24480228
+   h          0.36150521     1.23677562     0.36342460
+end
+charge +1
+
+basis
+  * library "6-311++G(2d,2p)"
+end
+
+dft
+  direct
+  odft
+  mult 2
+  xc xtpss03 ctpss03
+  maxiter 100
+end
+
+driver
+  clear
+  maxiter 100
+end
+
+task dft optimize
+task dft frequencies numerical

QA/tests/metagga_li4h4_1_vs98_0/metagga_li4h4_1_vs98_0.nw

@@ -0,0 +1,33 @@
+echo
+start metagga_dat
+geometry noautosym
+   li        -0.91515825    -1.07210472    -0.90562941
+   h         -0.91591765    -0.90670004     0.88759515
+   h         -0.29962839     1.27515914    -0.28845749
+   h          0.87878734    -0.89504261    -0.93360279
+   li         1.22182214     0.75373418    -1.22261459
+   li         0.87097426    -1.13269424     0.85448224
+   li        -1.20238464     0.74087268     1.24480228
+   h          0.36150521     1.23677562     0.36342460
+end
+charge +1
+
+basis
+  * library "6-311++G(2d,2p)"
+end
+
+dft
+  direct
+  odft
+  mult 2
+  xc xvs98
+  maxiter 100
+end
+
+driver
+  clear
+  maxiter 100
+end
+
+task dft optimize
+task dft frequencies numerical

QA/tests/metagga_li4h4_1_vs98_vs98/metagga_li4h4_1_vs98_vs98.nw

@@ -0,0 +1,33 @@
+echo
+start metagga_dat
+geometry noautosym
+   li        -0.91515825    -1.07210472    -0.90562941
+   h         -0.91591765    -0.90670004     0.88759515
+   h         -0.29962839     1.27515914    -0.28845749
+   h          0.87878734    -0.89504261    -0.93360279
+   li         1.22182214     0.75373418    -1.22261459
+   li         0.87097426    -1.13269424     0.85448224
+   li        -1.20238464     0.74087268     1.24480228
+   h          0.36150521     1.23677562     0.36342460
+end
+charge +1
+
+basis
+  * library "6-311++G(2d,2p)"
+end
+
+dft
+  direct
+  odft
+  mult 2
+  xc xvs98 cvs98
+  maxiter 100
+end
+
+driver
+  clear
+  maxiter 100
+end
+
+task dft optimize
+task dft frequencies numerical