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608547fc85
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inputs and outputs H2
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2021-02-26 17:59:00 +01:00 |
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b3ff8d9044
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inputs and outputs CBD and Be
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2021-02-26 15:35:13 +01:00 |
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4fe6a6451b
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figures
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2021-02-25 16:22:41 +01:00 |
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b3dc95c768
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inputs and outputs CAM-B3LYP for H2
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2021-02-23 13:27:26 +01:00 |
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26e290f4d6
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inputs and outputs Be and CBD
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2021-02-23 09:45:35 +01:00 |
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9d15de83e0
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rename output
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2021-01-22 16:55:53 +01:00 |
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593b35ca3e
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H2 Notebook
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2021-01-21 18:34:43 +01:00 |
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ea0478944a
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H2 outputs
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2021-01-21 18:12:22 +01:00 |
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d0faf9f87a
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CBD outputs and inputs
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2021-01-21 18:00:27 +01:00 |
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226a37acb8
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H2 BHHLYP results
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2021-01-20 17:13:20 +01:00 |
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223a1a011b
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H2 B3LYP results
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2021-01-20 16:19:16 +01:00 |
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f1d05e6ac3
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H2 BLYP results
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2021-01-20 15:54:32 +01:00 |
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c1f56bede3
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H2 TD-BLYP results
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2021-01-20 14:53:30 +01:00 |
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bc157d649b
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H2 SF-BLYP results
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2021-01-20 12:08:02 +01:00 |
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05095381c5
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H2 sf-td-b3lyp results
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2021-01-20 08:44:17 +01:00 |
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ecb8acd30d
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H2 b3lyp results
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2021-01-20 08:12:46 +01:00 |
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5958a3904d
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H2 EOM-CCSD output
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2021-01-19 16:58:52 +01:00 |
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e534bb8b0e
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H2 TDDFT Gaussian results
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2021-01-19 16:33:50 +01:00 |
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a9c5953927
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remove tddft qchem results
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2021-01-19 14:37:10 +01:00 |
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5f2b87cd35
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H2 CIS results
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2021-01-19 14:32:36 +01:00 |
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5ffb54703c
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H2 CIS output
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2021-01-19 14:22:38 +01:00 |
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b90703cad1
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H2 output
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2021-01-19 14:09:55 +01:00 |
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79ebaaf3aa
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BSE output H2
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2021-01-18 09:35:59 +01:00 |
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cb8bbbcf55
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fci outputs
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2021-01-16 20:18:04 +01:00 |
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230de50013
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cbutadiene results q-chem
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2021-01-15 11:21:40 +01:00 |
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7eca342a8a
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rearrangement
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2021-01-15 11:15:57 +01:00 |
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3f84c3cc51
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cbutadiene results
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2021-01-15 11:10:58 +01:00 |
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40166bb38c
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Be results
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2021-01-15 11:04:59 +01:00 |
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19fd545614
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Be results
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2021-01-15 11:03:18 +01:00 |
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00cf2ba88b
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Notebook + Manuscript
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2021-01-12 10:02:57 +01:00 |
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7e2bca66bb
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H2 TDDFT output Gaussian
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2021-01-11 08:42:30 +01:00 |
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0d69af0648
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output CBD SF-BSE
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2021-01-07 14:35:16 +01:00 |
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3be10cd06c
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Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/sfBSE
|
2021-01-07 14:32:41 +01:00 |
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3df217e905
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output cbutadiene SF-ADC
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2021-01-07 14:30:25 +01:00 |
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5d6d197805
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output
|
2021-01-06 16:10:05 +01:00 |
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777e4c57c7
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output
|
2021-01-06 16:05:07 +01:00 |
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f1209227e7
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rearrangement
|
2021-01-06 15:47:42 +01:00 |
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0df1966eb0
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output
|
2021-01-05 08:19:11 +01:00 |
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31259c7c5d
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cbutadiene_square
|
2020-12-09 08:31:57 +01:00 |
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6da385d2b7
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new cbutadiene
|
2020-12-08 08:53:14 +01:00 |
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06754dc036
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cbutadiene.xyz
|
2020-12-07 14:50:20 +01:00 |
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a8fd9d69a0
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energy RHF for H2
|
2020-12-07 08:03:00 +01:00 |
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8bb1362e8d
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CIS, TDDFT, SF-CIS and SF_TDDFT excitation energies
|
2020-12-04 13:50:53 +01:00 |
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288b84f2e9
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EOM-CCSD excitation energies
|
2020-12-04 13:47:13 +01:00 |
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d0a0274016
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EOM-CCSD excitation energies cc-pVQZ
|
2020-12-03 19:15:49 +01:00 |
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7a8ccea3b8
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BSE and SF-BSE excitation energies cc-pVQZ
|
2020-12-03 18:55:04 +01:00 |
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0986a6d501
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SF-BSE excitations
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2020-12-02 11:29:16 +01:00 |
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ee41e09f4d
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BSE excitations
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2020-12-02 11:28:47 +01:00 |
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fef5b52450
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add seq (coordinates)
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2020-12-02 11:25:30 +01:00 |
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a4dd654848
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EOM-CCSD triplet excitations
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2020-12-01 14:02:17 +01:00 |
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