Mickaël Véril 236b6c2098 Update outputs

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

..

localize.sh

Localize pyrimidine

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pyrimidine.ang

Localize pyrimidine

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pyrimidine.fc.out

update output and new calculation pyridine and pyrimidine

2020-11-08 12:08:44 +01:00

pyrimidine.fci.out

update output and new calculation pyridine and pyrimidine

2020-11-08 12:08:44 +01:00

pyrimidine.localized.nofci.out

Update outputs

2020-12-17 09:21:54 +01:00

pyrimidine.mo

Update files

2020-12-05 15:36:29 +01:00

pyrimidine.natorb.out

update output and new calculation pyridine and pyrimidine

2020-11-08 12:08:44 +01:00

pyrimidine.nofci.out

Update outpus

2020-11-18 10:01:08 +01:00

pyrimidine.restart.nofci.out

Update outputs

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

pyrimidine.scf.out

update output and new calculation pyridine and pyrimidine

2020-11-08 12:08:44 +01:00

pyrimidine.xyz

Add pyridine and pyrimidine

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run_fci.sh

Add pyridine and pyrimidine

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run_loc.sh

Localize pyrimidine

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run_restart.sh

restart pyrimidine

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slurm-490240.out

Update outpus

2020-11-18 10:01:08 +01:00

slurm-508624.out

Update outputs

2020-12-17 09:21:54 +01:00

slurm-516352.out

Update outputs

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