|
|
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 |
|
|
|
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 |
|
