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226a37acb8
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H2 BHHLYP results
|
2021-01-20 17:13:20 +01:00 |
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223a1a011b
|
H2 B3LYP results
|
2021-01-20 16:19:16 +01:00 |
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f1d05e6ac3
|
H2 BLYP results
|
2021-01-20 15:54:32 +01:00 |
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c1f56bede3
|
H2 TD-BLYP results
|
2021-01-20 14:53:30 +01:00 |
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bc157d649b
|
H2 SF-BLYP results
|
2021-01-20 12:08:02 +01:00 |
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05095381c5
|
H2 sf-td-b3lyp results
|
2021-01-20 08:44:17 +01:00 |
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ecb8acd30d
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H2 b3lyp results
|
2021-01-20 08:12:46 +01:00 |
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5958a3904d
|
H2 EOM-CCSD output
|
2021-01-19 16:58:52 +01:00 |
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e534bb8b0e
|
H2 TDDFT Gaussian results
|
2021-01-19 16:33:50 +01:00 |
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a9c5953927
|
remove tddft qchem results
|
2021-01-19 14:37:10 +01:00 |
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5f2b87cd35
|
H2 CIS results
|
2021-01-19 14:32:36 +01:00 |
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5ffb54703c
|
H2 CIS output
|
2021-01-19 14:22:38 +01:00 |
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|
b90703cad1
|
H2 output
|
2021-01-19 14:09:55 +01:00 |
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79ebaaf3aa
|
BSE output H2
|
2021-01-18 09:35:59 +01:00 |
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cb8bbbcf55
|
fci outputs
|
2021-01-16 20:18:04 +01:00 |
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|
230de50013
|
cbutadiene results q-chem
|
2021-01-15 11:21:40 +01:00 |
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7eca342a8a
|
rearrangement
|
2021-01-15 11:15:57 +01:00 |
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3f84c3cc51
|
cbutadiene results
|
2021-01-15 11:10:58 +01:00 |
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|
|
40166bb38c
|
Be results
|
2021-01-15 11:04:59 +01:00 |
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|
|
19fd545614
|
Be results
|
2021-01-15 11:03:18 +01:00 |
|
|
|
00cf2ba88b
|
Notebook + Manuscript
|
2021-01-12 10:02:57 +01:00 |
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|
|
7e2bca66bb
|
H2 TDDFT output Gaussian
|
2021-01-11 08:42:30 +01:00 |
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|
|
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 |
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|
3df217e905
|
output cbutadiene SF-ADC
|
2021-01-07 14:30:25 +01:00 |
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|
|
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 |
|
