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758f25a7e9
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script Toto
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2020-11-27 12:13:02 +01:00 |
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8f04bfc471
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CIPSI for benzene and furan
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2020-11-27 12:10:04 +01:00 |
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2487
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9512751057
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restart furan and benzene
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2020-11-27 12:03:38 +01:00 |
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c24093392c
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mv CC.txt
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2020-11-27 11:12:05 +01:00 |
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2487
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d736e7148e
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restart benzene
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2020-11-26 20:40:53 +01:00 |
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2487
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50f3e4de26
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Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/Ec
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2020-11-26 20:16:20 +01:00 |
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2487
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8d66ee875f
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update
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2020-11-26 20:15:38 +01:00 |
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4a287677e7
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Update outputs
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2020-11-20 11:01:37 +01:00 |
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a5fb4c651b
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Starting imidazole localized
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2020-11-20 11:00:02 +01:00 |
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ae7c648603
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Fix imidazole ang
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2020-11-20 09:47:54 +01:00 |
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725b5469a2
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Fix imidazole.ang missing
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2020-11-19 15:45:37 +01:00 |
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ba6028ff86
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Start localize imidazole
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2020-11-19 10:56:09 +01:00 |
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c5e680b63a
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Update outputs
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2020-11-19 10:52:40 +01:00 |
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ab67b8b224
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Update outpus
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2020-11-18 10:01:08 +01:00 |
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21a4c1d900
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Add localization failed slurm file
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2020-11-17 10:16:13 +01:00 |
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e84676af87
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Merge branch 'master' of git.irsamc.ups-tlse.fr:loos/Ec
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2020-11-17 10:13:55 +01:00 |
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bb8aada7f2
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Add preparation files for localization of cyclopentadiene
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2020-11-17 10:13:38 +01:00 |
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40cf40565d
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update triazine
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2020-11-17 09:15:36 +01:00 |
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f8b215b84d
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Update outputs
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2020-11-16 13:46:57 +01:00 |
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6395c0b8de
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Merge branch 'master' of git.irsamc.ups-tlse.fr:loos/Ec
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2020-11-16 09:46:27 +01:00 |
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d60a5b1a2c
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Update outputs
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2020-11-16 09:46:09 +01:00 |
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2487
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b38143182a
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update olympe
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2020-11-16 08:40:24 +01:00 |
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2487
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b0b90854ff
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Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/Ec
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2020-11-16 08:39:15 +01:00 |
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2487
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6da1471c47
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update olympe
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2020-11-16 08:38:49 +01:00 |
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2af76a2c14
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update CCSDTQ
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2020-11-15 16:00:55 +01:00 |
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2487
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f932c685ca
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update benzene loc
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2020-11-14 10:54:19 +01:00 |
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2487
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3feab58cab
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update benzene loc
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2020-11-14 10:51:02 +01:00 |
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8995ff7739
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Add triazine
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2020-11-12 16:06:39 +01:00 |
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63016016a2
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Add thiophene
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2020-11-12 16:05:56 +01:00 |
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af223bf746
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Add tetrazine
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2020-11-12 13:36:03 +01:00 |
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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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