Commit Graph

118 Commits

Author SHA1 Message Date
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
0072f6bdba Notebook H2 labels 2020-12-02 17:49:38 +01:00
ff6bd982dc nb 2020-12-02 11:51:39 +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
d70f3961ab nb 2020-12-02 11:24:29 +01:00
1bf3aa5b1a Notebook H2 path 2020-12-02 11:13:21 +01:00
df0f3bf9d2 Notebook H2 2020-12-02 11:07:26 +01:00
ab9c625ae9 Notebook H2 2020-12-02 11:05:40 +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
ec4f5c79c0 Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/sfBSE 2020-12-01 10:41:42 +01:00
110572a1d0 TDDFT excitations 2020-12-01 10:40:42 +01:00
83eb7e61c9 Be fig in manuscript 2020-11-30 15:36:56 +01:00
9a13ad5138 notebook 2020-11-30 15:13:13 +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
1f4c33cefd add H2 triplet state energy with SF-CIS 2020-11-19 16:57:28 +01:00
076478f338 EOM-CCSD results for H2 2020-11-16 07:19:22 +01:00
d2406e9997 EOM singlets for H2 2020-11-13 07:25:06 +01:00
5f27d01adf Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/sfBSE 2020-11-12 08:20:19 +01:00
6a8d599bda EOM results on H2 2020-11-12 08:18:49 +01:00
EnzoMonino
983c139826 H2 SF-CIS notebook 2020-11-05 16:39:28 +01:00
a8d97564cb Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/sfBSE 2020-11-05 11:40:42 +01:00
036ea70207 results of SF-CIS on H2 2020-11-05 11:39:13 +01:00
EnzoMonino
8ae37cf70a results of qsGW 2020-11-05 11:00:25 +01:00
c0bd9c59c6 input and output of SF-TDDFT 2020-11-04 10:05:19 +01:00
0f9a7a5328 input and output 2020-11-04 09:55:11 +01:00
EnzoMonino
297fc09d83 output and input of the BSE calculations 2020-11-03 17:04:17 +01:00
EnzoMonino
2df42e549b correction on ADC(3) 2020-11-03 16:57:58 +01:00
EnzoMonino
91f17b0227 Be results with ADC 2020-11-03 13:57:30 +01:00
EnzoMonino
ecfbf70ce2 Add output 2020-11-03 09:34:26 +01:00