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a9ad96aa70
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done with 1st draft of intro
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2020-12-09 14:45:52 +01:00 |
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aac7bf87fb
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Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/sfBSE
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2020-12-09 10:31:50 +01:00 |
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aabdac44fc
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saving work in intro
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2020-12-09 10:31:41 +01:00 |
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31259c7c5d
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cbutadiene_square
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2020-12-09 08:31:57 +01:00 |
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6da385d2b7
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new cbutadiene
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2020-12-08 08:53:14 +01:00 |
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06754dc036
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cbutadiene.xyz
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2020-12-07 14:50:20 +01:00 |
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a8fd9d69a0
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energy RHF for H2
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2020-12-07 08:03:00 +01:00 |
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816334d694
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more work on the intro
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2020-12-06 22:54:28 +01:00 |
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06adaf09bd
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more refs
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2020-12-06 15:07:28 +01:00 |
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7e356a0bff
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added references
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2020-12-06 14:39:05 +01:00 |
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0cb51688ab
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starting working on intro
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2020-12-05 21:49:09 +01:00 |
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8bb1362e8d
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CIS, TDDFT, SF-CIS and SF_TDDFT excitation energies
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2020-12-04 13:50:53 +01:00 |
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288b84f2e9
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EOM-CCSD excitation energies
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2020-12-04 13:47:13 +01:00 |
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d0a0274016
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EOM-CCSD excitation energies cc-pVQZ
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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
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2020-12-03 18:55:04 +01:00 |
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0072f6bdba
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Notebook H2 labels
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2020-12-02 17:49:38 +01:00 |
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ff6bd982dc
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nb
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2020-12-02 11:51:39 +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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d70f3961ab
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nb
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2020-12-02 11:24:29 +01:00 |
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1bf3aa5b1a
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Notebook H2 path
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2020-12-02 11:13:21 +01:00 |
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df0f3bf9d2
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Notebook H2
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2020-12-02 11:07:26 +01:00 |
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ab9c625ae9
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Notebook H2
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2020-12-02 11:05:40 +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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81bff69d87
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EOM-CCSD triplet excitations
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2020-12-01 13:54:00 +01:00 |
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ec4f5c79c0
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Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/sfBSE
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2020-12-01 10:41:42 +01:00 |
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110572a1d0
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TDDFT excitations
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2020-12-01 10:40:42 +01:00 |
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83eb7e61c9
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Be fig in manuscript
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2020-11-30 15:36:56 +01:00 |
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9a13ad5138
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notebook
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2020-11-30 15:13:13 +01:00 |
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87c4452767
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sf-tddft excitations
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2020-11-26 18:20:48 +01:00 |
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e32db236ca
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sf-cis excitations
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2020-11-25 18:25:12 +01:00 |
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a288dc4304
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eom-ccsd excitations
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2020-11-25 17:50:00 +01:00 |
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3b73b16075
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cis excitations
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2020-11-25 17:24:03 +01:00 |
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0ebe0cf013
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single excitation TDDFT
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2020-11-23 16:25:34 +01:00 |
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d8f1a5f433
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second and third excitation EOM-CCSD
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2020-11-23 14:09:21 +01:00 |
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cd1835d71c
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first excitation EOM-CCSD
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2020-11-23 13:59:14 +01:00 |
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897c9a45d9
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CIS and sf-CIS results
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2020-11-23 12:46:04 +01:00 |
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012a41b200
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single excitation CIS
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2020-11-23 12:41:03 +01:00 |
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5c333fbb08
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sf-tddft for H2
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2020-11-23 11:26:47 +01:00 |
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45b57566c7
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sf-tddft for H2
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2020-11-23 11:00:06 +01:00 |
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a0d22860fc
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add S square and excitations of sf-cis
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2020-11-20 09:26:43 +01:00 |
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45c2c662e3
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mv the inputs and outputs of Be calculation
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2020-11-20 09:18:48 +01:00 |
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0098a9447f
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test the change directory
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2020-11-20 09:12:10 +01:00 |
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f9351f5e3c
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remove directory
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2020-11-20 09:01:37 +01:00 |
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b8072d9f63
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ouput of EOM-CCSD
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2020-11-20 08:58:00 +01:00 |
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9b278e4c72
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change in the directory
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2020-11-20 07:46:08 +01:00 |
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1f4c33cefd
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add H2 triplet state energy with SF-CIS
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2020-11-19 16:57:28 +01:00 |
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076478f338
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EOM-CCSD results for H2
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2020-11-16 07:19:22 +01:00 |
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d2406e9997
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EOM singlets for H2
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2020-11-13 07:25:06 +01:00 |
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