Commit Graph

86 Commits

Author SHA1 Message Date
8ab1ec636f Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/sfBSE 2021-01-05 08:19:40 +01:00
0df1966eb0 output 2021-01-05 08:19:11 +01:00
560965bd1c read everything up to results 2020-12-09 23:02:47 +01:00
18121f3670 modifs intro 2020-12-09 21:31:58 +01:00
9926c5c05f modifs abstract 2020-12-09 20:42:32 +01:00
8992078700 abstract 2020-12-09 15:20:44 +01:00
a9ad96aa70 done with 1st draft of intro 2020-12-09 14:45:52 +01:00
aac7bf87fb Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/sfBSE 2020-12-09 10:31:50 +01:00
aabdac44fc saving work in intro 2020-12-09 10:31:41 +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
816334d694 more work on the intro 2020-12-06 22:54:28 +01:00
06adaf09bd more refs 2020-12-06 15:07:28 +01:00
7e356a0bff added references 2020-12-06 14:39:05 +01:00
0cb51688ab starting working on intro 2020-12-05 21:49:09 +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
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