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07effa68af
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Q-Chem version
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2022-06-10 17:11:23 +02:00 |
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0cb2b746e2
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Martial+Denis corrections
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2022-06-10 16:58:13 +02:00 |
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9ec78543e8
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MRCI+Q
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2022-06-10 11:12:53 +02:00 |
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997fd4e099
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SF-EOM-CCSD
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2022-06-09 23:01:30 +02:00 |
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b2d32c44d4
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EOM-SF -> SF-EOM
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2022-06-09 22:17:44 +02:00 |
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288925728c
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minor corrections
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2022-06-09 16:28:16 +02:00 |
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7a8d5bd874
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saving work in revision
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2022-06-08 18:49:43 +02:00 |
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c518fc6356
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update
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2022-06-08 14:17:56 +02:00 |
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e2a7ff2507
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EOM-SF-CCSD discussion
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2022-06-08 11:47:47 +02:00 |
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74e5b20711
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update
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2022-06-08 10:00:08 +02:00 |
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d8c2cdaa9c
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Manuscript updates
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2022-06-07 17:01:21 +02:00 |
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54ee234a6a
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Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/CBD
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2022-06-07 15:48:41 +02:00 |
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3b9e71e322
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update
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2022-06-07 15:48:36 +02:00 |
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47e0f61b5a
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Ag
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2022-06-07 15:44:11 +02:00 |
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4c410060d5
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Response+some data
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2022-06-07 13:33:31 +02:00 |
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87ea0fede9
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update
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2022-06-04 17:04:42 +02:00 |
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2ed3ea43c2
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fix SI problems
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2022-05-25 14:33:13 +02:00 |
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93fbc5e32e
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formatting sections
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2022-05-25 14:23:44 +02:00 |
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d36fc00154
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Manuscript corrections
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2022-05-25 09:12:11 +02:00 |
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a171b36724
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some edition corrections
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2022-05-20 12:53:20 +02:00 |
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deaa7af595
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some SF-EOM-CCSD results
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2022-05-20 10:53:41 +02:00 |
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47c3aee992
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biblio
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2022-05-11 16:28:21 +02:00 |
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ef67864a65
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Piotr's references
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2022-05-11 14:18:20 +02:00 |
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c18f24f70d
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CC4 -> CCSDTQ
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2022-05-09 15:10:05 +02:00 |
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98006ca94c
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update CC4 value for D2h triplet
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2022-05-08 15:32:42 +02:00 |
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c461645933
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submitted to JPCA
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2022-04-11 16:46:07 +02:00 |
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9e7d67903a
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rename for submission
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2022-04-11 16:00:06 +02:00 |
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4f70931fb5
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OK with manuscript
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2022-04-11 15:48:24 +02:00 |
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4dade17fc7
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ionic
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2022-04-11 14:47:17 +02:00 |
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7258819f6f
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corrections martial
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2022-04-11 13:33:38 +02:00 |
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45e72c53f7
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Toto typos
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2022-04-11 10:07:03 +02:00 |
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Pierre-Francois Loos
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b2f4430d58
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modifying discussion
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2022-04-10 22:34:29 +02:00 |
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d5b7c7e79e
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revise D4h TBE
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2022-04-08 11:39:00 +02:00 |
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01c53281c7
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revise TBE for D4h
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2022-04-08 11:22:22 +02:00 |
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c6c0cbcbbe
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revising D2h TBE
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2022-04-08 10:34:38 +02:00 |
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9d94daaf04
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CCSD D2h
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2022-04-08 09:28:11 +02:00 |
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Pierre-Francois Loos
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b87280dada
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OK for Denis comments
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2022-04-07 22:37:25 +02:00 |
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Pierre-Francois Loos
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13c66deeca
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Denis corrections
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2022-04-07 21:34:35 +02:00 |
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Pierre-Francois Loos
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5288669637
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donw for titou for now
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2022-04-06 18:23:13 +02:00 |
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Pierre-Francois Loos
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68e1741294
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saving work in final reading
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2022-04-06 17:29:03 +02:00 |
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Pierre-Francois Loos
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1ae8c528ff
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rough first draft done
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2022-04-06 14:26:14 +02:00 |
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Pierre-Francois Loos
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6b49657428
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almost done with D4h
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2022-04-06 12:21:30 +02:00 |
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Pierre-Francois Loos
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6e8222d205
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D4h SF-TDDFt
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2022-04-06 11:08:41 +02:00 |
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Pierre-Francois Loos
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70478ff3a1
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saving work in D4h
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2022-04-05 22:22:40 +02:00 |
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Pierre-Francois Loos
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660adf0873
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moving stuff in supporting information
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2022-04-05 21:50:31 +02:00 |
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5b83268c83
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Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/CBD
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2022-04-05 16:28:24 +02:00 |
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88c8a727bc
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Piotr reference values
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2022-04-05 16:28:18 +02:00 |
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82b80aec29
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first cleanup of D2h done
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2022-04-05 16:20:43 +02:00 |
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25f571e1f4
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resolving issue
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2022-04-05 14:13:03 +02:00 |
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af58b4346d
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saving work in D2h
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2022-04-05 14:10:46 +02:00 |
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