Commit Graph

61 Commits

Author SHA1 Message Date
5f2b87cd35 H2 CIS results 2021-01-19 14:32:36 +01:00
5ffb54703c H2 CIS output 2021-01-19 14:22:38 +01:00
b90703cad1 H2 output 2021-01-19 14:09:55 +01:00
79ebaaf3aa BSE output H2 2021-01-18 09:35:59 +01:00
cb8bbbcf55 fci outputs 2021-01-16 20:18:04 +01:00
230de50013 cbutadiene results q-chem 2021-01-15 11:21:40 +01:00
7eca342a8a rearrangement 2021-01-15 11:15:57 +01:00
3f84c3cc51 cbutadiene results 2021-01-15 11:10:58 +01:00
40166bb38c Be results 2021-01-15 11:04:59 +01:00
19fd545614 Be results 2021-01-15 11:03:18 +01:00
00cf2ba88b Notebook + Manuscript 2021-01-12 10:02:57 +01:00
7e2bca66bb H2 TDDFT output Gaussian 2021-01-11 08:42:30 +01:00
0d69af0648 output CBD SF-BSE 2021-01-07 14:35:16 +01:00
3be10cd06c Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/sfBSE 2021-01-07 14:32:41 +01:00
3df217e905 output cbutadiene SF-ADC 2021-01-07 14:30:25 +01:00
5d6d197805 output 2021-01-06 16:10:05 +01:00
777e4c57c7 output 2021-01-06 16:05:07 +01:00
f1209227e7 rearrangement 2021-01-06 15:47:42 +01:00
0df1966eb0 output 2021-01-05 08:19:11 +01:00
31259c7c5d cbutadiene_square 2020-12-09 08:31:57 +01:00
6da385d2b7 new cbutadiene 2020-12-08 08:53:14 +01:00
06754dc036 cbutadiene.xyz 2020-12-07 14:50:20 +01:00
a8fd9d69a0 energy RHF for H2 2020-12-07 08:03:00 +01:00
8bb1362e8d CIS, TDDFT, SF-CIS and SF_TDDFT excitation energies 2020-12-04 13:50:53 +01:00
288b84f2e9 EOM-CCSD excitation energies 2020-12-04 13:47:13 +01:00
d0a0274016 EOM-CCSD excitation energies cc-pVQZ 2020-12-03 19:15:49 +01:00
7a8ccea3b8 BSE and SF-BSE excitation energies cc-pVQZ 2020-12-03 18:55:04 +01:00
0986a6d501 SF-BSE excitations 2020-12-02 11:29:16 +01:00
ee41e09f4d BSE excitations 2020-12-02 11:28:47 +01:00
fef5b52450 add seq (coordinates) 2020-12-02 11:25:30 +01:00
a4dd654848 EOM-CCSD triplet excitations 2020-12-01 14:02:17 +01:00
81bff69d87 EOM-CCSD triplet excitations 2020-12-01 13:54:00 +01:00
110572a1d0 TDDFT excitations 2020-12-01 10:40:42 +01:00
87c4452767 sf-tddft excitations 2020-11-26 18:20:48 +01:00
e32db236ca sf-cis excitations 2020-11-25 18:25:12 +01:00
a288dc4304 eom-ccsd excitations 2020-11-25 17:50:00 +01:00
3b73b16075 cis excitations 2020-11-25 17:24:03 +01:00
0ebe0cf013 single excitation TDDFT 2020-11-23 16:25:34 +01:00
d8f1a5f433 second and third excitation EOM-CCSD 2020-11-23 14:09:21 +01:00
cd1835d71c first excitation EOM-CCSD 2020-11-23 13:59:14 +01:00
897c9a45d9 CIS and sf-CIS results 2020-11-23 12:46:04 +01:00
012a41b200 single excitation CIS 2020-11-23 12:41:03 +01:00
5c333fbb08 sf-tddft for H2 2020-11-23 11:26:47 +01:00
45b57566c7 sf-tddft for H2 2020-11-23 11:00:06 +01:00
a0d22860fc add S square and excitations of sf-cis 2020-11-20 09:26:43 +01:00
45c2c662e3 mv the inputs and outputs of Be calculation 2020-11-20 09:18:48 +01:00
0098a9447f test the change directory 2020-11-20 09:12:10 +01:00
f9351f5e3c remove directory 2020-11-20 09:01:37 +01:00
b8072d9f63 ouput of EOM-CCSD 2020-11-20 08:58:00 +01:00
9b278e4c72 change in the directory 2020-11-20 07:46:08 +01:00