Ec/cyclopentadiene/cc-pvdz
2020-11-20 11:01:37 +01:00
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cyclopentadiene.ang Add preparation files for localization of cyclopentadiene 2020-11-17 10:13:38 +01:00
cyclopentadiene.fc.out Add firsts output of cyclopentadiene cc-pvdz 2020-10-27 11:04:04 +01:00
cyclopentadiene.fci.out Add all out for cyclopentadiene 2020-10-28 11:22:31 +01:00
cyclopentadiene.localized.nofci.out Update outputs 2020-11-20 11:01:37 +01:00
cyclopentadiene.natorb.out Add all out for cyclopentadiene 2020-10-28 11:22:31 +01:00
cyclopentadiene.nofci.out update output and new calculation pyridine and pyrimidine 2020-11-08 12:08:44 +01:00
cyclopentadiene.scf.out Add firsts output of cyclopentadiene cc-pvdz 2020-10-27 11:04:04 +01:00
cyclopentadiene.xyz Add cyclopentadiene.xyz 2020-10-27 10:21:05 +01:00
localize.sh Add preparation files for localization of cyclopentadiene 2020-11-17 10:13:38 +01:00
run_fci.sh cyclopentadiene 2020-10-27 09:42:09 +01:00
run_loc.sh Add preparation files for localization of cyclopentadiene 2020-11-17 10:13:38 +01:00
slurm-486827.out update output and new calculation pyridine and pyrimidine 2020-11-08 12:08:44 +01:00
slurm-497446.out Add localization failed slurm file 2020-11-17 10:16:13 +01:00
slurm-498044.out Update outputs 2020-11-20 11:01:37 +01:00