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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
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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
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2021-01-06 16:10:05 +01:00 |
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777e4c57c7
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output
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2021-01-06 16:05:07 +01:00 |
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f1209227e7
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rearrangement
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2021-01-06 15:47:42 +01:00 |
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0df1966eb0
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output
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2021-01-05 08:19:11 +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
|
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
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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
|
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
|
2020-12-01 14:02:17 +01:00 |
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81bff69d87
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EOM-CCSD triplet excitations
|
2020-12-01 13:54:00 +01:00 |
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110572a1d0
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TDDFT excitations
|
2020-12-01 10:40:42 +01:00 |
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87c4452767
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sf-tddft excitations
|
2020-11-26 18:20:48 +01:00 |
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e32db236ca
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sf-cis excitations
|
2020-11-25 18:25:12 +01:00 |
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a288dc4304
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eom-ccsd excitations
|
2020-11-25 17:50:00 +01:00 |
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3b73b16075
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cis excitations
|
2020-11-25 17:24:03 +01:00 |
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0ebe0cf013
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single excitation TDDFT
|
2020-11-23 16:25:34 +01:00 |
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d8f1a5f433
|
second and third excitation EOM-CCSD
|
2020-11-23 14:09:21 +01:00 |
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cd1835d71c
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first excitation EOM-CCSD
|
2020-11-23 13:59:14 +01:00 |
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897c9a45d9
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CIS and sf-CIS results
|
2020-11-23 12:46:04 +01:00 |
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012a41b200
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single excitation CIS
|
2020-11-23 12:41:03 +01:00 |
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5c333fbb08
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sf-tddft for H2
|
2020-11-23 11:26:47 +01:00 |
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45b57566c7
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sf-tddft for H2
|
2020-11-23 11:00:06 +01:00 |
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a0d22860fc
|
add S square and excitations of sf-cis
|
2020-11-20 09:26:43 +01:00 |
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45c2c662e3
|
mv the inputs and outputs of Be calculation
|
2020-11-20 09:18:48 +01:00 |
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0098a9447f
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test the change directory
|
2020-11-20 09:12:10 +01:00 |
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f9351f5e3c
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remove directory
|
2020-11-20 09:01:37 +01:00 |
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b8072d9f63
|
ouput of EOM-CCSD
|
2020-11-20 08:58:00 +01:00 |
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9b278e4c72
|
change in the directory
|
2020-11-20 07:46:08 +01:00 |
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