Mickaël Véril 8b3333a9d3 Update outputs		2020-11-30 09:58:00 +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	2020-11-30 09:58:00 +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	2020-11-30 09:58:00 +01:00