|
|
aed52338dd
|
Figures for H2
|
2021-01-12 21:35:31 +01:00 |
|
|
|
9c63827e21
|
Manuscript
|
2021-01-12 11:48:36 +01:00 |
|
|
|
122bcbae58
|
Notebook + Manuscript
|
2021-01-12 10:06:42 +01:00 |
|
|
|
00cf2ba88b
|
Notebook + Manuscript
|
2021-01-12 10:02:57 +01:00 |
|
|
|
ec35e13a16
|
minor changes
|
2021-01-11 10:46:21 +01:00 |
|
|
|
1c9454fd45
|
saving work before meeting
|
2021-01-11 09:52:33 +01:00 |
|
|
|
058d9d7fae
|
Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/sfBSE
|
2021-01-11 09:45:27 +01:00 |
|
|
|
74bc1fa443
|
saving work before meeting
|
2021-01-11 09:45:19 +01:00 |
|
|
|
7e2bca66bb
|
H2 TDDFT output Gaussian
|
2021-01-11 08:42:30 +01:00 |
|
|
|
519ff3e7ef
|
Be results
|
2021-01-10 23:10:46 +01:00 |
|
|
|
533c3d7818
|
reformating Be table
|
2021-01-10 18:45:45 +01:00 |
|
|
|
2da59d658e
|
tables for Enzo
|
2021-01-10 16:30:46 +01:00 |
|
|
|
bdec9c5d50
|
CBD
|
2021-01-10 15:33:06 +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 |
|
|
|
9125b4dd89
|
Notebooks
|
2021-01-06 16:11:56 +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 |
|
|
|
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 |
|
