|
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
|
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 |
|
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 |
