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This commit is contained in:
Mickaël Véril 2020-12-17 09:21:54 +01:00
parent 8e4cc3aebc
commit f8d47d66d7
17 changed files with 27423 additions and 0 deletions
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3
cyclopentadiene/cc-pvdz/cyclopentadiene.restart.nofci.out
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@ -656,3 +656,6 @@ Iter Energy S^2 Residual
1 -193.4336989341 0.005144 0.967E-03
2 -193.4415223408 0.006601 0.171E-03
3 -193.4418079976 0.006896 0.244E-04
4 -193.4418516121 0.007014 0.140E-05
5 -193.4418578091 0.007033 0.219E-06
6 -193.4418590820 0.007034 0.590E-07

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cyclopentadiene/cc-pvdz/slurm-511930.out
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imidazole/cc-pvdz/imidazole.restart.nofci.out
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@ -666,3 +666,6 @@ Iter Energy S^2 Residual
1 -225.5027280504 0.005480 0.890E-03
2 -225.5102977384 0.006803 0.146E-03
3 -225.5105861283 0.007085 0.220E-04
4 -225.5106274501 0.007185 0.149E-05
5 -225.5106334456 0.007196 0.212E-06
6 -225.5106346456 0.007195 0.536E-07

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imidazole/cc-pvdz/slurm-511939.out
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pyrazine/cc-pvdz/pyrazine.restart.nofci.out
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@ -648,3 +648,6 @@ Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4391144263 0.005038 0.107E-02
2 -263.4484497520 0.006792 0.177E-03
3 -263.4487652907 0.007044 0.248E-04
4 -263.4488176688 0.007149 0.131E-05
5 -263.4488247374 0.007157 0.245E-06

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pyrazine/cc-pvdz/slurm-512837.out
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pyridine/cc-pvdz/slurm-508621.out
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pyrimidine/cc-pvdz/pyrimidine.localized.nofci.out
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@ -4713,3 +4713,4 @@ Iter Energy S^2 Residual
4 -263.4690582300 0.008428 0.152E-05
5 -263.4690662297 0.008448 0.276E-06
6 -263.4690681129 0.008451 0.831E-07
7 -263.4690686470 0.008453 0.230E-07

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pyrimidine/cc-pvdz/slurm-508624.out
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1
pyrrole/cc-pvdz/pyrrole.localized.nofci.out
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@ -4768,3 +4768,4 @@ Iter Energy S^2 Residual
4 -209.4875645383 0.007294 0.132E-05
5 -209.4875700781 0.007310 0.185E-06
6 -209.4875711142 0.007309 0.466E-07
7 -209.4875713582 0.007310 0.107E-07

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pyrrole/cc-pvdz/slurm-508625.out
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tetrazine/cc-pvdz/slurm-510914.out
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3
tetrazine/cc-pvdz/tetrazine.localized.nofci.out
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@ -4723,3 +4723,6 @@ Davidson Diagonalization
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -295.4089279717 0.007407 0.114E-02
2 -295.4189489131 0.009175 0.181E-03
3 -295.4193195848 0.009524 0.282E-04

3507
thiophene/cc-pvdz/slurm-511893.out
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thiophene/cc-pvdz/thiophene.localized.nofci.out
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@ -4679,3 +4679,5 @@ Davidson Diagonalization
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.9388891350 0.006194 0.962E-03
2 -551.9453797467 0.007225 0.131E-03
3 -551.9456703111 0.007572 0.182E-04

4106
triazine/cc-pvdz/slurm-511899.out
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triazine/cc-pvdz/triazine.localized.nofci.out
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@ -4673,3 +4673,6 @@ Davidson Diagonalization
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.4790361656 0.006289 0.103E-02
2 -279.4881751479 0.008062 0.165E-03
3 -279.4885084920 0.008374 0.271E-04