Ec/pyrazine/cc-pvdz
2020-12-10 11:28:58 +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 outpus 2020-12-10 11:28:58 +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.scf.out using cis to solve scf problem 2020-11-10 10:07:46 +01:00
pyrazine.xyz Add pyrazine 2020-11-03 14:19:53 +01:00
run_cis_fci.sh new script 2020-11-10 09:56:49 +01:00
run_fci.sh Add pyrazine 2020-11-03 14:19:53 +01:00
run_loc.sh Localize pyrazine 2020-11-30 11:15:24 +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 outpus 2020-12-10 11:28:58 +01:00