Commit Graph

73 Commits

Author SHA1 Message Date
725b5469a2 Fix imidazole.ang missing 2020-11-19 15:45:37 +01:00
ba6028ff86 Start localize imidazole 2020-11-19 10:56:09 +01:00
c5e680b63a Update outputs 2020-11-19 10:52:40 +01:00
ab67b8b224 Update outpus 2020-11-18 10:01:08 +01:00
21a4c1d900 Add localization failed slurm file 2020-11-17 10:16:13 +01:00
e84676af87 Merge branch 'master' of git.irsamc.ups-tlse.fr:loos/Ec 2020-11-17 10:13:55 +01:00
bb8aada7f2 Add preparation files for localization of cyclopentadiene 2020-11-17 10:13:38 +01:00
40cf40565d update triazine 2020-11-17 09:15:36 +01:00
f8b215b84d Update outputs 2020-11-16 13:46:57 +01:00
6395c0b8de Merge branch 'master' of git.irsamc.ups-tlse.fr:loos/Ec 2020-11-16 09:46:27 +01:00
d60a5b1a2c Update outputs 2020-11-16 09:46:09 +01:00
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b38143182a update olympe 2020-11-16 08:40:24 +01:00
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b0b90854ff Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/Ec 2020-11-16 08:39:15 +01:00
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6da1471c47 update olympe 2020-11-16 08:38:49 +01:00
2af76a2c14 update CCSDTQ 2020-11-15 16:00:55 +01:00
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f932c685ca update benzene loc 2020-11-14 10:54:19 +01:00
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3feab58cab update benzene loc 2020-11-14 10:51:02 +01:00
8995ff7739 Add triazine 2020-11-12 16:06:39 +01:00
63016016a2 Add thiophene 2020-11-12 16:05:56 +01:00
af223bf746 Add tetrazine 2020-11-12 13:36:03 +01:00
a7e7f6fd1e Update outputs 2020-11-12 11:07:54 +01:00
c6b7d257cf Add pyrrole 2020-11-12 11:07:00 +01:00
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224c5f110a Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/Ec 2020-11-10 20:33:31 +01:00
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4fe47620f6 update T2 2020-11-10 20:33:15 +01:00
3d07f90f3a using cis to solve scf problem 2020-11-10 10:07:46 +01:00
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65afc9a022 new script 2020-11-10 09:56:49 +01:00
0cd37f76be Merge branch 'master' of git.irsamc.ups-tlse.fr:loos/Ec 2020-11-10 09:34:44 +01:00
29011357cb Update outputs 2020-11-10 09:34:31 +01:00
2da080d65c Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/Ec 2020-11-08 13:15:52 +01:00
10b86cc7ab update Denis 2020-11-08 13:15:44 +01:00
4a439546c5 update output and new calculation pyridine and pyrimidine 2020-11-08 12:08:44 +01:00
85563ad874 MP5 done 2020-11-06 00:00:45 +01:00
b2175cae95 MP5 2020-11-06 00:00:20 +01:00
273355f82c working on manuscript 2020-11-05 22:33:37 +01:00
674052c516 update CC4 2020-11-05 11:58:05 +01:00
4aeba658f6 Update output files 2020-11-05 11:14:40 +01:00
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bfbbb68667 loc furan 2020-11-05 10:29:28 +01:00
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9d00dc4e17 localization scripts 2020-11-04 16:04:33 +01:00
7d57488314 update manuscript 2020-11-04 10:50:15 +01:00
7ecace60b4 furan CC 2020-11-04 09:36:54 +01:00
60fecd136f MP5 and CCSD(T) 2020-11-04 09:24:53 +01:00
c9b5d4a455 Update cyclopentadiene and imidazole 2020-11-04 08:56:32 +01:00
38f9749788 update MP5 and CCSD(T) 2020-11-03 22:42:28 +01:00
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548dd4bbbb benzene 2020-11-03 22:26:03 +01:00
a9ef1ec929 Merge branch 'master' of git.irsamc.ups-tlse.fr:loos/Ec 2020-11-03 17:00:10 +01:00
e8c8bf7803 Add pyridine and pyrimidine 2020-11-03 16:59:57 +01:00
3ad460396b MP5 2020-11-03 16:58:13 +01:00
ee70f78f81 Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/Ec 2020-11-03 14:56:12 +01:00
d61a13bce9 tabs manuscript 2020-11-03 14:56:06 +01:00
c2a8f8e909 Add pyridazine 2020-11-03 14:28:44 +01:00