mirror of
https://github.com/nwchemgit/nwchem.git
synced 2026-07-28 22:25:48 -04:00
These tests are ready yet but I need something to work with across machines and putting them on the CVS tree is the easiest way to deal with that.
This commit is contained in:
Jeff Hammond
parent
f1f10b38a5
commit
fe2c7cae7c
5 changed files with 766 additions and 0 deletions
177
QA/tests/tce_vdw/tce_argon_imaginary.nw
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177
QA/tests/tce_vdw/tce_argon_imaginary.nw
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@ -0,0 +1,177 @@
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echo
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start tce_argon_imaginary
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memory stack 600 mb heap 100 mb global 1200 mb
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permanent_dir /home/jeff/scratch/nwchem
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scratch_dir /home/jeff/scratch/nwchem
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geometry units bohr
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symmetry d2h
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Ar 0.0 0.0 0.0
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end
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basis "dadz" spherical
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* library d-aug-cc-pvdz
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end
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|
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basis "qaqz" spherical
|
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Ar S
|
||||
950600.00000 0.22754500000E-04 -0.64620100000E-05 0.20205600000E-05
|
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142300.00000 0.17694500000E-03 -0.50234600000E-04 0.15685100000E-04
|
||||
32360.000000 0.93128200000E-03 -0.26480400000E-03 0.82861700000E-04
|
||||
9145.0000000 0.39286000000E-02 -0.11189500000E-02 0.34926400000E-03
|
||||
2970.0000000 0.14206400000E-01 -0.40827600000E-02 0.12797600000E-02
|
||||
1064.0000000 0.44811400000E-01 -0.13121600000E-01 0.41036500000E-02
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||||
410.80000000 0.12100100000 -0.37285500000E-01 0.11778900000E-01
|
||||
168.00000000 0.26057900000 -0.89470900000E-01 0.28386800000E-01
|
||||
71.990000000 0.38136400000 -0.16805400000 0.55240600000E-01
|
||||
31.670000000 0.27605800000 -0.17959400000 0.60749200000E-01
|
||||
12.890000000 0.50517900000E-01 0.10295300000 -0.36201200000E-01
|
||||
5.9290000000 -0.35986600000E-02 0.56263000000 -0.27539800000
|
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2.6780000000 0.21879800000E-02 0.45035500000 -0.36284500000
|
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Ar S
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0.94160000000 1.0000000000
|
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Ar S
|
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0.42390000000 1.0000000000
|
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Ar S
|
||||
0.17140000000 1.0000000000
|
||||
Ar S
|
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0.61000000000E-01 1.0000000000
|
||||
Ar S
|
||||
0.021709451575 1.0000000000
|
||||
Ar S
|
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0.007726234225 1.0000000000
|
||||
Ar S
|
||||
0.002749709963 1.0000000000
|
||||
Ar P
|
||||
1890.0000000 0.49575200000E-03 -0.13886300000E-03
|
||||
447.80000000 0.42517200000E-02 -0.11887000000E-02
|
||||
144.60000000 0.22327700000E-01 -0.63255300000E-02
|
||||
54.460000000 0.83087800000E-01 -0.23881300000E-01
|
||||
22.510000000 0.21711000000 -0.64923800000E-01
|
||||
9.7740000000 0.37450700000 -0.11544400000
|
||||
4.3680000000 0.36644500000 -0.12365100000
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1.9590000000 0.12924500000 0.64905500000E-01
|
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Ar P
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0.82600000000 1.0000000000
|
||||
Ar P
|
||||
0.32970000000 1.0000000000
|
||||
Ar P
|
||||
0.12420000000 1.0000000000
|
||||
Ar P
|
||||
0.43500000000E-01 1.0000000000
|
||||
Ar P
|
||||
0.015235507246 1.0000000000
|
||||
Ar P
|
||||
0.005336107610 1.0000000000
|
||||
Ar P
|
||||
0.001868926579 1.0000000000
|
||||
Ar D
|
||||
0.31100000000 1.0000000000
|
||||
Ar D
|
||||
0.76300000000 1.0000000000
|
||||
Ar D
|
||||
1.8730000000 1.0000000000
|
||||
Ar D
|
||||
0.11600000000 1.0000000000
|
||||
Ar D
|
||||
0.043266881029 1.0000000000
|
||||
Ar D
|
||||
0.016138129258 1.0000000000
|
||||
Ar D
|
||||
0.006019366540 1.0000000000
|
||||
Ar F
|
||||
0.54300000000 1.0000000000
|
||||
Ar F
|
||||
1.3250000000 1.0000000000
|
||||
Ar F
|
||||
0.29400000000 1.0000000000
|
||||
Ar F
|
||||
0.159182320442 1.0000000000
|
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Ar F
|
||||
0.086187112725 1.0000000000
|
||||
Ar F
|
||||
0.046664845564 1.0000000000
|
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Ar G
|
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1.0070000000 1.0000000000
|
||||
Ar G
|
||||
0.45900000000 1.0000000000
|
||||
Ar G
|
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0.209216484608 1.0000000000
|
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Ar G
|
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0.095362826648 1.0000000000
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Ar G
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0.043467266566 1.0000000000
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end
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set "ao basis" "qaqz"
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|
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scf
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singlet
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rhf
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thresh 1e-9
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semidirect memsize 50000000 filesize 0
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# vectors input atomic output Ar_scf_q-aug-cc-pvqz.movecs
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vectors input Ar_scf_q-aug-cc-pvqz.movecs
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end
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|
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tce
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freeze atomic
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ccsd
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thresh 1e-7
|
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io ga
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2eorb
|
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2emet 5
|
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idiskx 1
|
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tilesize 32
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attilesize 32
|
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diis 6
|
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diis2 6
|
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diis3 6
|
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lshift 0.0
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lshift2 0.0
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lshift3 0.0
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end
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#set tce:lineresp T
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#set tce:respaxis T F F
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#set tce:afreq 0.0
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#set tce:read_integrals T T T F F
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#set tce:save_integrals F F F F F
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#set tce:save_integrals T T T F F
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|
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#set tce:read_t T T F F
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#set tce:save_t F F F F
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#set tce:save_t T T F F
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|
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#set tce:read_l T T F F
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#set tce:save_l F F F F
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#set tce:save_l T T F F
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|
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#set tce:read_tr T T F F
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#set tce:save_tr F F F F
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#set tce:save_tr T T F F
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#task tce energy
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set tce:lineresp F
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set tce:imagresp T
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set tce:respaxis T F F
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set tce:ifreq 0.05 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0 1.1 1.2 1.3 1.4 1.5 1.6 1.7 1.8 1.9 2.0 2.2 2.4 2.6 2.8 3.0 3.5 4.0 5.0 6.0 8.0 10.0 20.0 30.0 40.0 50.0 100.0 200.0 400.0 600.0 800.0 1000.0 10000.0
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set tce:read_integrals T T T F F
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set tce:save_integrals F F F F F
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set tce:read_t T T F F
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set tce:save_t F F F F
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|
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set tce:read_l T T F F
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set tce:save_l F F F F
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|
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set tce:read_tr T T F F
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set tce:save_tr T T F F
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task tce energy
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127
QA/tests/tce_vdw/tce_helium_imaginary.nw
Normal file
127
QA/tests/tce_vdw/tce_helium_imaginary.nw
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@ -0,0 +1,127 @@
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echo
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start tce_helium_imaginary
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memory stack 900 mb heap 100 mb global 900 mb
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permanent_dir /home/jeff/scratch/nwchem
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scratch_dir /home/jeff/scratch/nwchem
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geometry units bohr
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symmetry d2h
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He 0.0 0.0 0.0
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end
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basis "dadz" spherical
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* library d-aug-cc-pvdz
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end
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basis "daqz" spherical
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* library d-aug-cc-pvqz
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end
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basis "qaqz" spherical
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#BASIS SET: (9s,5p,4d,3f) -> [6s,5p,4d,3f]
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He S
|
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528.5000000 0.0009400
|
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79.3100000 0.0072140
|
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18.0500000 0.0359750
|
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5.0850000 0.1277820
|
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He S
|
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1.6090000 1.0000000
|
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He S
|
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0.5363000 1.0000000
|
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He S
|
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0.1833000 1.0000000
|
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He S
|
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0.0481900 1.0000000
|
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He S
|
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0.0127000 1.0000000
|
||||
He S
|
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0.0033307792388082 1.0000000
|
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He S
|
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0.0008756696754946 1.0000000
|
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He P
|
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5.9940000 1.0000000
|
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He P
|
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1.7450000 1.0000000
|
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He P
|
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0.5600000 1.0000000
|
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He P
|
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0.1626000 1.0000000
|
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He P
|
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0.0472000 1.0000000
|
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He P
|
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0.0137083621683673 1.0000000
|
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He P
|
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0.0039803208724581 1.0000000
|
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He D
|
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4.2990000 1.0000000
|
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He D
|
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1.2230000 1.0000000
|
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He D
|
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0.3510000 1.0000000
|
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He D
|
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0.1010000 1.0000000
|
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He D
|
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0.0289113542627040 1.0000000
|
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He D
|
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0.0082975350336951 1.0000000
|
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He F
|
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2.6800000 1.0000000
|
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He F
|
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0.6906000 1.0000000
|
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He F
|
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0.1780000 1.0000000
|
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He F
|
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0.0458574745789708 1.0000000
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He F
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0.0118168552030736 1.0000000
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end
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set "ao basis" "qaqz"
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scf
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singlet
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rhf
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thresh 1e-9
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semidirect memsize 50000000 filesize 0
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end
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|
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tce
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ccsd
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io ga
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2eorb
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2emet 13
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tilesize 32
|
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attilesize 32
|
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thresh 1e-12
|
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maxiter 100
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diis 10
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diis2 10
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diis3 10
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end
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set tce:printtol 1e-1
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set tce:respaxis T F F
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set tce:lineresp T
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set tce:guess_lr_real T
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#task tce energy
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set tce:lineresp F
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set tce:imagresp T
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set tce:ifreqauto F
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#set tce:inumfreq 10
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set tce:ifreq 0.00000 0.01000 0.10000 0.20000 0.30000 0.40000 0.50000 0.60000 0.70000 0.80000 0.90000 1.00000 1.50000 2.00000 3.00000 4.00000 4.50000 5.00000 7.50000 10.00000 20.00000 30.00000 40.00000 50.00000 100.00000
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set tce:guess_ir_real T
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set tce:guess_ir_imag T
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set tce:cc_ir_alg 1
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#task tce energy
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set tce:cc_ir_alg 2
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task tce energy
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189
QA/tests/tce_vdw/tce_krypton_imaginary.nw
Normal file
189
QA/tests/tce_vdw/tce_krypton_imaginary.nw
Normal file
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@ -0,0 +1,189 @@
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echo
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start tce_krypton_imaginary
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memory stack 500 mb heap 100 mb global 1200 mb noverify
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permanent_dir /home/jeff/scratch/nwchem
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scratch_dir /home/jeff/scratch/nwchem
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geometry units bohr
|
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symmetry d2h
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Kr 0.0 0.0 0.0
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end
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basis "dadz" spherical
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* library d-aug-cc-pvdz
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end
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basis "qaqz" spherical
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Kr S
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18226108.000 0.32000000000E-05 -0.10000000000E-05 0.40000000000E-06 -0.10000000000E-06
|
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2728802.5000 0.25200000000E-04 -0.79000000000E-05 0.32000000000E-05 -0.10000000000E-05
|
||||
620997.71000 0.13280000000E-03 -0.41800000000E-04 0.16800000000E-04 -0.53000000000E-05
|
||||
175899.58000 0.56070000000E-03 -0.17660000000E-03 0.70900000000E-04 -0.22600000000E-04
|
||||
57387.497000 0.20401000000E-02 -0.64340000000E-03 0.25820000000E-03 -0.82300000000E-04
|
||||
20717.181000 0.66235000000E-02 -0.20999000000E-02 0.84330000000E-03 -0.26840000000E-03
|
||||
8078.8899000 0.19499600000E-01 -0.62453000000E-02 0.25115000000E-02 -0.80140000000E-03
|
||||
3349.5170000 0.51936400000E-01 -0.17080400000E-01 0.68921000000E-02 -0.21937000000E-02
|
||||
1459.7812000 0.12211660000 -0.42381500000E-01 0.17222000000E-01 -0.55074000000E-02
|
||||
662.89391000 0.23836530000 -0.92867900000E-01 0.38315900000E-01 -0.12226600000E-01
|
||||
311.39215000 0.34070510000 -0.16573900000 0.70543800000E-01 -0.22761700000E-01
|
||||
149.93751000 0.27928550000 -0.19550880000 0.88071700000E-01 -0.28360600000E-01
|
||||
72.498249000 0.84099200000E-01 -0.16409000000E-02 0.63280000000E-03 -0.75650000000E-03
|
||||
35.569354000 0.25042000000E-02 0.45300710000 -0.28810650000 0.10013650000
|
||||
17.766633000 0.13574000000E-02 0.53707510000 -0.50497970000 0.18153320000
|
||||
8.7123830000 -0.65910000000E-03 0.15289710000 -0.26777300000E-01 0.11186700000E-01
|
||||
4.1449710000 0.27010000000E-03 0.57411000000E-02 0.70987180000 -0.35758430000
|
||||
1.9696490000 -0.14360000000E-03 0.17414000000E-02 0.51580200000 -0.45723050000
|
||||
Kr S
|
||||
0.67995200000 1.0000000000
|
||||
Kr S
|
||||
0.32450200000 1.0000000000
|
||||
Kr S
|
||||
0.13744100000 1.0000000000
|
||||
Kr S
|
||||
0.0503880000 1.0000000000
|
||||
Kr S
|
||||
0.0184730214 1.0000000000
|
||||
Kr S
|
||||
0.0067724958 1.0000000000
|
||||
Kr S
|
||||
0.0024829019 1.0000000000
|
||||
Kr P
|
||||
28600.831000 0.60500000000E-04 -0.24600000000E-04 0.67000000000E-05
|
||||
6770.9912000 0.53780000000E-03 -0.21920000000E-03 0.59600000000E-04
|
||||
2199.0489000 0.30934000000E-02 -0.12628000000E-02 0.34320000000E-03
|
||||
841.17957000 0.13515000000E-01 -0.55756000000E-02 0.15190000000E-02
|
||||
356.76633000 0.47095900000E-01 -0.19754600000E-01 0.53881000000E-02
|
||||
162.63620000 0.12962000000 -0.56448800000E-01 0.15493500000E-01
|
||||
77.966035000 0.26611080000 -0.12149230000 0.33517600000E-01
|
||||
38.661489000 0.36780580000 -0.17949070000 0.50191100000E-01
|
||||
19.576791000 0.27403720000 -0.96231400000E-01 0.24455000000E-01
|
||||
9.7917610000 0.78711300000E-01 0.21631900000 -0.75295300000E-01
|
||||
4.8353830000 0.49842000000E-02 0.48997210000 -0.17605340000
|
||||
2.3681250000 0.12267000000E-02 0.37267580000 -0.15707240000
|
||||
1.0899960000 -0.24480000000E-03 0.75008800000E-01 0.13045790000
|
||||
Kr P
|
||||
0.50458800000 1.0000000000
|
||||
Kr P
|
||||
0.21845500000 1.0000000000
|
||||
Kr P
|
||||
0.0899590000 1.0000000000
|
||||
Kr P
|
||||
0.0344570000 1.0000000000
|
||||
Kr P
|
||||
0.0131980663 1.0000000000
|
||||
Kr P
|
||||
0.0050552559 1.0000000000
|
||||
Kr P
|
||||
0.0019363149 1.0000000000
|
||||
Kr D
|
||||
1437.7792000 0.11080000000E-03
|
||||
434.26846000 0.10828000000E-02
|
||||
168.92699000 0.64065000000E-02
|
||||
74.777535000 0.26237900000E-01
|
||||
35.516024000 0.78823500000E-01
|
||||
17.671051000 0.17706770000
|
||||
9.0046110000 0.28396220000
|
||||
4.5947730000 0.32947020000
|
||||
2.3264860000 0.25890010000
|
||||
Kr D
|
||||
1.1332470000 1.0000000000
|
||||
Kr D
|
||||
0.48130700000 1.0000000000
|
||||
Kr D
|
||||
0.20530000000 1.0000000000
|
||||
Kr D
|
||||
0.103900000000 1.0000000000
|
||||
Kr D
|
||||
0.052582610813 1.0000000000
|
||||
Kr D
|
||||
0.026611462560 1.0000000000
|
||||
Kr D
|
||||
0.013467759181 1.0000000000
|
||||
Kr F
|
||||
0.41300000000 1.0000000000
|
||||
Kr F
|
||||
0.95570000000 1.0000000000
|
||||
Kr F
|
||||
0.225600000000 1.0000000000
|
||||
Kr F
|
||||
0.123233317191 1.0000000000
|
||||
Kr F
|
||||
0.067315826534 1.0000000000
|
||||
Kr F
|
||||
0.036771066504 1.0000000000
|
||||
Kr G
|
||||
0.73950000000 1.0000000000
|
||||
Kr G
|
||||
0.359000000000 1.0000000000
|
||||
Kr G
|
||||
0.174281271129 1.0000000000
|
||||
Kr G
|
||||
0.084607135004 1.0000000000
|
||||
Kr G
|
||||
0.041073646337 1.0000000000
|
||||
end
|
||||
|
||||
set "ao basis" "qaqz"
|
||||
|
||||
scf
|
||||
singlet
|
||||
rhf
|
||||
thresh 1e-9
|
||||
semidirect memsize 50000000 filesize 0
|
||||
# vectors input atomic output Kr_scf_q-aug-cc-pvqz.movecs
|
||||
vectors input Kr_scf_q-aug-cc-pvqz.movecs
|
||||
end
|
||||
|
||||
tce
|
||||
freeze atomic
|
||||
ccsd
|
||||
thresh 1e-7
|
||||
io ga
|
||||
2eorb
|
||||
2emet 5
|
||||
idiskx 1
|
||||
tilesize 32
|
||||
attilesize 32
|
||||
diis 6
|
||||
diis2 6
|
||||
diis3 6
|
||||
lshift 0.0
|
||||
lshift2 0.0
|
||||
lshift3 0.0
|
||||
end
|
||||
|
||||
set tce:lineresp T
|
||||
set tce:respaxis T F F
|
||||
set tce:afreq 0.0
|
||||
|
||||
set tce:save_integrals T T T F F
|
||||
set tce:save_t T T F F
|
||||
set tce:save_l T T F F
|
||||
set tce:save_tr T T F F
|
||||
|
||||
#task tce energy
|
||||
|
||||
set tce:lineresp F
|
||||
set tce:imagresp T
|
||||
set tce:respaxis T F F
|
||||
#set tce:ifreq 0.00001 0.01 0.05 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0 1.1 1.2 1.3 1.4 1.5 1.6 1.7 1.8 1.9 2.0 2.2 2.4 2.6 2.8 3.0 3.5 4.0 5.0 6.0 8.0 10.0 20.0 30 40.0 50.0 100.0 200.0 400.0 600.0 800.0 1000.0
|
||||
#set tce:ifreq 1.7 1.8 1.9 2.0 2.2 2.4 2.6 2.8 3.0 3.5 4.0 5.0 6.0 8.0 10.0 20.0 30 40.0 50.0 100.0 200.0 400.0 600.0 800.0 1000.0
|
||||
set tce:ifreq 5.0 6.0 8.0 10.0 20.0 30 40.0 50.0 100.0 200.0 400.0 600.0 800.0 1000.0
|
||||
|
||||
set tce:read_integrals T T T F F
|
||||
set tce:save_integrals F F F F F
|
||||
|
||||
set tce:read_t T T F F
|
||||
set tce:save_t F F F F
|
||||
|
||||
set tce:read_l T T F F
|
||||
set tce:save_l F F F F
|
||||
|
||||
set tce:read_tr T T F F
|
||||
set tce:save_tr T T F F
|
||||
|
||||
task tce energy
|
||||
|
||||
168
QA/tests/tce_vdw/tce_neon_imaginary.nw
Normal file
168
QA/tests/tce_vdw/tce_neon_imaginary.nw
Normal file
|
|
@ -0,0 +1,168 @@
|
|||
echo
|
||||
|
||||
start tce_neon_imaginary
|
||||
|
||||
memory stack 1000 mb heap 100 mb global 2000 mb
|
||||
|
||||
permanent_dir /home/jeff/scratch/nwchem
|
||||
scratch_dir /home/jeff/scratch/nwchem
|
||||
|
||||
geometry units bohr
|
||||
symmetry d2h
|
||||
Ne 0.0 0.0 0.0
|
||||
end
|
||||
|
||||
basis "dadz" spherical
|
||||
* library d-aug-cc-pvdz
|
||||
end
|
||||
|
||||
basis "datz" spherical
|
||||
* library d-aug-cc-pvtz
|
||||
end
|
||||
|
||||
basis "daqz" spherical
|
||||
* library d-aug-cc-pvqz
|
||||
end
|
||||
|
||||
basis "qaqz" spherical
|
||||
Ne S
|
||||
99920.000000 0.86000000000E-04 -0.20000000000E-04
|
||||
14960.000000 0.66900000000E-03 -0.15800000000E-03
|
||||
3399.0000000 0.35180000000E-02 -0.82400000000E-03
|
||||
958.90000000 0.14667000000E-01 -0.35000000000E-02
|
||||
311.20000000 0.50962000000E-01 -0.12233000000E-01
|
||||
111.70000000 0.14374400000 -0.37017000000E-01
|
||||
43.320000000 0.30456200000 -0.86113000000E-01
|
||||
17.800000000 0.40010500000 -0.15838100000
|
||||
7.5030000000 0.21864400000 -0.11428800000
|
||||
Ne S
|
||||
2.3370000000 1.0000000000
|
||||
Ne S
|
||||
0.90010000000 1.0000000000
|
||||
Ne S
|
||||
0.33010000000 1.0000000000
|
||||
Ne S
|
||||
0.10540000000 1.0000000000
|
||||
Ne S
|
||||
0.033653923054 1.0000000000
|
||||
Ne S
|
||||
0.010745602817 1.0000000000
|
||||
Ne S
|
||||
0.003431040706 1.0000000000
|
||||
Ne P
|
||||
99.680000000 0.65660000000E-02
|
||||
23.150000000 0.45979000000E-01
|
||||
7.1080000000 0.17341900000
|
||||
Ne P
|
||||
2.4410000000 1.0000000000
|
||||
Ne P
|
||||
0.83390000000 1.0000000000
|
||||
Ne P
|
||||
0.26620000000 1.0000000000
|
||||
Ne P
|
||||
0.81780000000E-01 1.0000000000
|
||||
Ne P
|
||||
0.025123848234 1.0000000000
|
||||
Ne P
|
||||
0.007718363293 1.0000000000
|
||||
Ne P
|
||||
0.002371178625 1.0000000000
|
||||
Ne D
|
||||
6.4710000000 1.0000000000
|
||||
Ne D
|
||||
2.2130000000 1.0000000000
|
||||
Ne D
|
||||
0.74700000000 1.0000000000
|
||||
Ne D
|
||||
0.27300000000 1.0000000000
|
||||
Ne D
|
||||
0.099771084337 1.0000000000
|
||||
Ne D
|
||||
0.036462524798 1.0000000000
|
||||
Ne D
|
||||
0.013325661673 1.0000000000
|
||||
Ne F
|
||||
4.6570000000 1.0000000000
|
||||
Ne F
|
||||
1.5240000000 1.0000000000
|
||||
Ne F
|
||||
0.68900000000 1.0000000000
|
||||
Ne F
|
||||
0.311496719160 1.0000000000
|
||||
Ne F
|
||||
0.140827584975 1.0000000000
|
||||
Ne F
|
||||
0.063668114204 1.0000000000
|
||||
Ne G
|
||||
2.9830000000 1.0000000000
|
||||
Ne G
|
||||
1.2240000000 1.0000000000
|
||||
Ne G
|
||||
0.502238015421 1.0000000000
|
||||
Ne G
|
||||
0.206080902070 1.0000000000
|
||||
Ne G
|
||||
0.084560182412 1.0000000000
|
||||
end
|
||||
|
||||
set "ao basis" "datz"
|
||||
|
||||
scf
|
||||
singlet
|
||||
rhf
|
||||
thresh 1e-9
|
||||
semidirect memsize 50000000 filesize 0
|
||||
vectors input atomic output Ne_scf_d-aug-cc-pvtz.movecs
|
||||
end
|
||||
|
||||
tce
|
||||
freeze atomic
|
||||
ccsd
|
||||
thresh 1e-7
|
||||
io ga
|
||||
2eorb
|
||||
2emet 5
|
||||
idiskx 1
|
||||
tilesize 32
|
||||
attilesize 32
|
||||
diis 6
|
||||
diis2 6
|
||||
diis3 6
|
||||
lshift 0.1
|
||||
lshiftl 0.0
|
||||
lshift2 0.2 0.1
|
||||
lshift3 0.2 0.1
|
||||
end
|
||||
|
||||
#set tce:lineresp T
|
||||
#set tce:respaxis T F F
|
||||
#set tce:afreq 0.0
|
||||
|
||||
#set tce:save_integrals T T T F F
|
||||
#set tce:save_t T T F F
|
||||
#set tce:save_l T T F F
|
||||
#set tce:save_tr T T F F
|
||||
|
||||
#task tce energy
|
||||
|
||||
set tce:lineresp F
|
||||
set tce:imagresp T
|
||||
set tce:respaxis T F F
|
||||
|
||||
set tce:ifreqauto T
|
||||
set tce:inumfreq 10
|
||||
|
||||
set tce:read_integrals T T T F F
|
||||
set tce:save_integrals F F F F F
|
||||
|
||||
set tce:read_t T T F F
|
||||
set tce:save_t F F F F
|
||||
|
||||
set tce:read_l T T F F
|
||||
set tce:save_l F F F F
|
||||
|
||||
#set tce:read_tr T T F F
|
||||
#set tce:save_tr T T F F
|
||||
|
||||
task tce energy
|
||||
|
||||
105
QA/tests/tce_vdw/tce_water_imaginary.nw
Normal file
105
QA/tests/tce_vdw/tce_water_imaginary.nw
Normal file
|
|
@ -0,0 +1,105 @@
|
|||
echo
|
||||
|
||||
start tce_water_imaginary
|
||||
|
||||
memory stack 500 mb heap 100 mb global 1200 mb noverify
|
||||
|
||||
permanent_dir /home/jeff/scratch/nwchem
|
||||
scratch_dir /home/jeff/scratch/nwchem
|
||||
|
||||
geometry units angstrom noprint
|
||||
# Aces CCSD(T)/aug-cc-pVQZ(ae) optimized geometry
|
||||
zmatrix
|
||||
O
|
||||
H 1 R
|
||||
H 1 R 2 A
|
||||
variables
|
||||
R 0.9575091749
|
||||
A 104.4784445984
|
||||
end
|
||||
end
|
||||
|
||||
basis "adz" spherical noprint
|
||||
* library aug-cc-pvdz
|
||||
end
|
||||
|
||||
basis "dadz" spherical noprint
|
||||
* library d-aug-cc-pvdz
|
||||
end
|
||||
|
||||
basis "datz" spherical noprint
|
||||
* library d-aug-cc-pvtz
|
||||
end
|
||||
|
||||
set "ao basis" "adz"
|
||||
|
||||
scf
|
||||
singlet
|
||||
rhf
|
||||
thresh 1e-9
|
||||
semidirect memsize 50000000 filesize 0
|
||||
# vectors input atomic output H2O_scf_d-aug-cc-pvdz.movecs
|
||||
# vectors input H2O_scf_d-aug-cc-pvdz.movecs
|
||||
# vectors input atomic output H2O_scf_d-aug-cc-pvtz.movecs
|
||||
print none
|
||||
end
|
||||
|
||||
tce
|
||||
freeze atomic
|
||||
scf
|
||||
ccsd
|
||||
thresh 1e-7
|
||||
io ga
|
||||
2eorb
|
||||
2emet 13
|
||||
tilesize 32
|
||||
attilesize 32
|
||||
diis 5
|
||||
diis2 5
|
||||
diis3 5
|
||||
lshift 0.0
|
||||
lshift2 0.0
|
||||
lshift3 0.0
|
||||
end
|
||||
|
||||
set tce:printtol 1e-1
|
||||
|
||||
set tce:lineresp T
|
||||
set tce:respaxis T T T
|
||||
set tce:afreq 0.0
|
||||
|
||||
set tce:save_integrals T T T F F
|
||||
set tce:save_t T T F F
|
||||
set tce:save_l T T F F
|
||||
set tce:save_tr T T F F
|
||||
|
||||
set tce:guess_lr_real T
|
||||
|
||||
#task tce energy
|
||||
|
||||
set tce:lineresp F
|
||||
set tce:imagresp T
|
||||
set tce:respaxis F F T
|
||||
set tce:ifreqauto T
|
||||
set tce:inumfreq 20
|
||||
#set tce:ifreq 1.0
|
||||
set tce:imagsolver 3 2
|
||||
set tce:imsolvcut 0.0
|
||||
|
||||
set tce:read_integrals T T T F F
|
||||
set tce:save_integrals F F F F F
|
||||
|
||||
set tce:read_t T T F F
|
||||
set tce:save_t F F F F
|
||||
|
||||
set tce:read_l T T F F
|
||||
set tce:save_l F F F F
|
||||
|
||||
set tce:read_tr F F F F
|
||||
set tce:save_tr T T F F
|
||||
|
||||
set tce:guess_ir_real T
|
||||
set tce:guess_ir_imag T
|
||||
|
||||
task tce energy
|
||||
|
||||
Loading…
Add table
Add a link
Reference in a new issue