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a7e7f6fd1e
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Update outputs
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2020-11-12 11:07:54 +01:00 |
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c6b7d257cf
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Add pyrrole
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2020-11-12 11:07:00 +01:00 |
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2487
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224c5f110a
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Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/Ec
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2020-11-10 20:33:31 +01:00 |
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2487
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4fe47620f6
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update T2
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2020-11-10 20:33:15 +01:00 |
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3d07f90f3a
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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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2487
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65afc9a022
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new script
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2020-11-10 09:56:49 +01:00 |
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0cd37f76be
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Merge branch 'master' of git.irsamc.ups-tlse.fr:loos/Ec
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2020-11-10 09:34:44 +01:00 |
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29011357cb
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Update outputs
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2020-11-10 09:34:31 +01:00 |
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2da080d65c
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Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/Ec
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2020-11-08 13:15:52 +01:00 |
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10b86cc7ab
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update Denis
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2020-11-08 13:15:44 +01:00 |
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4a439546c5
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update output and new calculation pyridine and pyrimidine
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2020-11-08 12:08:44 +01:00 |
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85563ad874
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MP5 done
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2020-11-06 00:00:45 +01:00 |
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b2175cae95
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MP5
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2020-11-06 00:00:20 +01:00 |
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273355f82c
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working on manuscript
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2020-11-05 22:33:37 +01:00 |
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674052c516
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update CC4
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2020-11-05 11:58:05 +01:00 |
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4aeba658f6
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Update output files
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2020-11-05 11:14:40 +01:00 |
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2487
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bfbbb68667
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loc furan
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2020-11-05 10:29:28 +01:00 |
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2487
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9d00dc4e17
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localization scripts
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2020-11-04 16:04:33 +01:00 |
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7d57488314
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update manuscript
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2020-11-04 10:50:15 +01:00 |
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7ecace60b4
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furan CC
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2020-11-04 09:36:54 +01:00 |
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60fecd136f
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MP5 and CCSD(T)
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2020-11-04 09:24:53 +01:00 |
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c9b5d4a455
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Update cyclopentadiene and imidazole
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2020-11-04 08:56:32 +01:00 |
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38f9749788
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update MP5 and CCSD(T)
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2020-11-03 22:42:28 +01:00 |
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2487
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548dd4bbbb
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benzene
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2020-11-03 22:26:03 +01:00 |
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a9ef1ec929
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Merge branch 'master' of git.irsamc.ups-tlse.fr:loos/Ec
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2020-11-03 17:00:10 +01:00 |
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e8c8bf7803
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Add pyridine and pyrimidine
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2020-11-03 16:59:57 +01:00 |
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3ad460396b
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MP5
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2020-11-03 16:58:13 +01:00 |
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ee70f78f81
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Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/Ec
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2020-11-03 14:56:12 +01:00 |
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d61a13bce9
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tabs manuscript
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2020-11-03 14:56:06 +01:00 |
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c2a8f8e909
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Add pyridazine
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2020-11-03 14:28:44 +01:00 |
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af0fd6848a
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Add pyrazine
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2020-11-03 14:19:53 +01:00 |
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dd2bdc587d
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sort
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2020-11-03 13:30:39 +01:00 |
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b5d7f9e0db
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Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/Ec
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2020-11-03 12:27:09 +01:00 |
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a79ae2911e
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update denis MP3 MP4 CC2
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2020-11-03 12:26:59 +01:00 |
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6e3e153d6d
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Merge branch 'master' of git.irsamc.ups-tlse.fr:loos/Ec
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2020-11-03 10:21:36 +01:00 |
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186ff52171
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out update
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2020-11-03 10:20:46 +01:00 |
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90e6cb05bb
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update Denis
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2020-11-03 09:39:14 +01:00 |
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2487
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4e38eaeed2
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update t2
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2020-11-03 09:25:08 +01:00 |
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2487
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ce030db9b3
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update t2 olympe
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2020-11-02 20:40:47 +01:00 |
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2ca637dfc5
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data Denis
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2020-11-02 20:39:39 +01:00 |
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f06a8b89b2
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Update out
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2020-10-29 14:57:16 +01:00 |
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a1c4df8d82
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Manuscript
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2020-10-28 15:21:47 +01:00 |
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365324766f
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Add imidazole out
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2020-10-28 11:47:46 +01:00 |
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b8ca07ea4a
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Add all out for cyclopentadiene
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2020-10-28 11:22:31 +01:00 |
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b4ba8ec19e
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Add imidazole
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2020-10-28 11:11:28 +01:00 |
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bc3ddcd73d
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Add first outputs for cyclopentadiene cc-pvtz
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2020-10-27 11:20:24 +01:00 |
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3b8e94e102
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Add run and xyz for cyclopentadiene cc-pvtz
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2020-10-27 11:18:34 +01:00 |
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d1216bbb33
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Add firsts output of cyclopentadiene cc-pvdz
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2020-10-27 11:04:04 +01:00 |
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fbfb5d99d6
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Add cyclopentadiene.xyz
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2020-10-27 10:21:05 +01:00 |
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2487
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8924440d7f
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cyclopentadiene
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2020-10-27 09:42:09 +01:00 |
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