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localize.sh
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Localize pyrazine
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2020-11-30 11:15:24 +01:00 |
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pyrazine.ang
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Localize pyrazine
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2020-11-30 11:15:24 +01:00 |
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pyrazine.cis.out
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using cis to solve scf problem
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2020-11-10 10:07:46 +01:00 |
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pyrazine.fc.out
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Update output files
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2020-11-05 11:14:40 +01:00 |
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pyrazine.fci.out
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Update outputs
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2020-11-12 11:07:54 +01:00 |
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pyrazine.localized.nofci.out
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Update outputs
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2020-12-15 10:03:39 +01:00 |
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pyrazine.mo
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Run localization of pyrazine
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2020-11-30 11:19:37 +01:00 |
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pyrazine.natorb.out
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Update outputs
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2020-11-12 11:07:54 +01:00 |
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pyrazine.nofci.out
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Update outputs
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2020-11-19 10:52:40 +01:00 |
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pyrazine.restart.nofci.out
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Update outputs
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2020-12-24 15:33:57 +01:00 |
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pyrazine.scf.out
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using cis to solve scf problem
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2020-11-10 10:07:46 +01:00 |
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pyrazine.xyz
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Add pyrazine
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2020-11-03 14:19:53 +01:00 |
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run_cis_fci.sh
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new script
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2020-11-10 09:56:49 +01:00 |
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run_fci.sh
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Add pyrazine
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2020-11-03 14:19:53 +01:00 |
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run_loc.sh
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Localize pyrazine
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2020-11-30 11:15:24 +01:00 |
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run_restart.sh
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Restart localized pyrazine
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2020-12-11 10:37:45 +01:00 |
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slurm-490134.out
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using cis to solve scf problem
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2020-11-10 10:07:46 +01:00 |
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slurm-493750.out
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Update outputs
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2020-11-30 09:58:00 +01:00 |
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slurm-504433.out
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Update outputs
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2020-12-15 10:03:39 +01:00 |
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slurm-512837.out
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Update outputs
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2020-12-24 15:33:57 +01:00 |
Mickaël Véril
236b6c2098