Mickaël Véril 236b6c2098 Update outputs

2020-12-24 15:33:57 +01:00

..

localize.sh

Localize pyrazine

2020-11-30 11:15:24 +01:00

pyrazine.ang

Localize pyrazine

2020-11-30 11:15:24 +01:00

pyrazine.cis.out

using cis to solve scf problem

2020-11-10 10:07:46 +01:00

pyrazine.fc.out

Update output files

2020-11-05 11:14:40 +01:00

pyrazine.fci.out

Update outputs

2020-11-12 11:07:54 +01:00

pyrazine.localized.nofci.out

Update outputs

2020-12-15 10:03:39 +01:00

pyrazine.mo

Run localization of pyrazine

2020-11-30 11:19:37 +01:00

pyrazine.natorb.out

Update outputs

2020-11-12 11:07:54 +01:00

pyrazine.nofci.out

Update outputs

2020-11-19 10:52:40 +01:00

pyrazine.restart.nofci.out

Update outputs

2020-12-24 15:33:57 +01:00

pyrazine.scf.out

using cis to solve scf problem

2020-11-10 10:07:46 +01:00

pyrazine.xyz

Add pyrazine

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run_cis_fci.sh

new script

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run_fci.sh

Add pyrazine

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run_loc.sh

Localize pyrazine

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run_restart.sh

Restart localized pyrazine

2020-12-11 10:37:45 +01:00

slurm-490134.out

using cis to solve scf problem

2020-11-10 10:07:46 +01:00

slurm-493750.out

Update outputs

2020-11-30 09:58:00 +01:00

slurm-504433.out

Update outputs

2020-12-15 10:03:39 +01:00

slurm-512837.out

Update outputs

2020-12-24 15:33:57 +01:00