|
|
076d9b17e6
|
Fix nitroxyl \pi \rightarrow 3p
|
2020-09-22 14:56:38 +02:00 |
|
|
|
afb6d54e96
|
fix unwanted parenthesis
|
2020-09-22 14:51:38 +02:00 |
|
|
|
e629f62519
|
Fix acrolein n->3s
|
2020-09-22 14:40:53 +02:00 |
|
|
|
460b6083ba
|
Fix nitrosomethane 3s/3p
|
2020-09-22 14:35:02 +02:00 |
|
|
|
8d34a79dd1
|
Fix 1 ^1A^\prime 1 ^1A^\prime
|
2020-09-22 14:30:51 +02:00 |
|
|
|
867733f945
|
Fix nitrosomethane
|
2020-09-22 14:21:57 +02:00 |
|
|
|
933423c9e2
|
Fix formamide FCI
|
2020-09-22 14:21:35 +02:00 |
|
|
|
37cf2f9d2f
|
Fix dinitrogen TBE
|
2020-09-22 14:21:18 +02:00 |
|
|
|
07a389de77
|
Oscilator forces becomes Oscilator strenght
|
2020-09-22 10:05:05 +02:00 |
|
|
|
1fe9de068b
|
Some index fixes in data excitations
|
2020-09-21 17:03:58 +02:00 |
|
|
|
a84c5884ec
|
rm Benzene CASPT2 lit.
|
2020-09-21 11:13:06 +02:00 |
|
|
|
8e109f6000
|
Fix TBE water
|
2020-09-21 11:00:57 +02:00 |
|
|
|
882c05b0e4
|
Fix cyclopropenethione
|
2020-09-21 10:07:22 +02:00 |
|
|
|
dbd8facf06
|
Change sets handling
|
2020-09-20 17:54:16 +02:00 |
|
|
|
537d627fbf
|
Add ADC(2.5) for QUEST#3 addon
|
2020-09-15 15:27:25 +02:00 |
|
|
|
736221223c
|
Add code for QUEST#3 ADC addon
|
2020-09-15 15:22:02 +02:00 |
|
|
|
69cd916909
|
Merge branch 'master' into ADC
|
2020-09-15 15:21:15 +02:00 |
|
|
|
dfb6a2a14a
|
Add code for QUEST#3 ADC
|
2020-09-15 15:21:02 +02:00 |
|
|
|
e08001afb8
|
Merge branch 'master' into ADC
|
2020-09-15 13:02:07 +02:00 |
|
|
|
c12a798cbc
|
Fix upercase cc in basis
|
2020-09-15 13:01:50 +02:00 |
|
|
|
c6e6f308d0
|
Put geom in QUEST#3 ADC
|
2020-09-15 10:31:34 +02:00 |
|
|
|
45cbad1cc6
|
Merge branch 'master' into ADC
|
2020-09-15 09:53:53 +02:00 |
|
|
|
5193c5630f
|
Fix QUEST#5 data and update it
|
2020-09-15 09:32:55 +02:00 |
|
|
|
252884d995
|
Fix missing geometry
|
2020-09-14 17:24:34 +02:00 |
|
|
|
7790367ee0
|
DOI not yet replaced by article in ADC files
|
2020-09-14 16:32:11 +02:00 |
|
|
|
b318108be7
|
Merge branch 'master' into ADC
|
2020-09-14 16:15:13 +02:00 |
|
|
|
93a38ff9ce
|
Add ADC(2.5) files
|
2020-09-14 11:30:57 +02:00 |
|
|
|
8dcab0b702
|
Fix number for Nitrosomethane ADC(2)/aug-cc-pVTZ
|
2020-09-13 18:16:15 +02:00 |
|
|
|
8a85918f96
|
Merge branch 'master' into ADC
|
2020-09-11 09:33:24 +02:00 |
|
|
|
85d8ee87c0
|
Update QUEST#5 data from Denis XLSX
|
2020-09-10 16:07:35 +02:00 |
|
|
|
eca4c9f31e
|
Merge branch 'master' into ADC
|
2020-09-09 18:24:36 +02:00 |
|
|
|
105e46277a
|
Use TBE instead of TBE(FC) in QUEST#5 data
|
2020-09-09 18:19:27 +02:00 |
|
|
|
2b6cac3799
|
Add name to QUEST#5 article
|
2020-09-09 18:02:06 +02:00 |
|
|
|
1102cc1b89
|
Merge branch 'master' into QUEST5
|
2020-09-09 17:59:26 +02:00 |
|
|
|
ec92f2d802
|
Article without DOI support
|
2020-09-09 17:47:35 +02:00 |
|
|
|
a2ca59853e
|
Merge branch 'master' into ADC
|
2020-09-09 13:39:41 +02:00 |
|
|
|
7d4f25a4b8
|
Fix TBE file names
|
2020-09-09 13:38:20 +02:00 |
|
|
|
736d3ab68f
|
Align TBE names to CC3
|
2020-09-09 13:31:44 +02:00 |
|
|
|
ced02eba06
|
Replace CC3(FC) by CC3 and delete doublons
|
2020-09-09 11:36:10 +02:00 |
|
|
|
802e839829
|
Change exFCI to FCI
|
2020-09-09 10:00:19 +02:00 |
|
|
|
cbe8631b5f
|
Merge branch 'master' into QUEST5
|
2020-09-07 09:48:34 +02:00 |
|
|
|
4dc10ed0d9
|
Remove isSupporting metadata for ADC
|
2020-09-04 15:16:54 +02:00 |
|
|
|
0ef8a7d20e
|
Merge branch 'master' into ADC
|
2020-09-04 15:09:27 +02:00 |
|
|
|
e21750c8b0
|
Remove IsSupporting
|
2020-09-04 14:23:54 +02:00 |
|
|
|
5ac85b6dca
|
Merge branch 'master' into ADC
|
2020-09-02 10:03:51 +02:00 |
|
|
|
de08ccb29d
|
Merge branch 'master' into QUEST5
|
2020-09-02 10:02:58 +02:00 |
|
|
|
01ea5ccbb6
|
Organize structures by sets not by DOI
|
2020-09-02 10:01:42 +02:00 |
|
|
|
faa9c05449
|
Add QUEST#5 geometries
|
2020-09-01 18:12:16 +02:00 |
|
|
|
d337def426
|
Add geometries metadata for QUEST#5
|
2020-09-01 17:39:29 +02:00 |
|
|
|
2520f41633
|
Merge branch 'master' into QUEST5
|
2020-09-01 17:09:39 +02:00 |
|
|
|
9a71e723d8
|
Add geometries for QUEST#4
|
2020-08-31 17:22:15 +02:00 |
|
|
|
25abbb58d9
|
Merge branch 'master' into xyz-files
|
2020-08-31 10:17:35 +02:00 |
|
|
|
5a193c1aef
|
Add geometrie metadata for QUEST#4
|
2020-08-31 10:16:14 +02:00 |
|
|
|
7280632d77
|
Add geometries for QUEST#3
|
2020-08-30 17:36:26 +02:00 |
|
|
|
ed4091eb13
|
Add metadatas for QUEST#2 geometries
|
2020-08-28 15:04:40 +02:00 |
|
|
|
4dc8acdef2
|
Add beryllium "geometry"
|
2020-08-28 15:02:31 +02:00 |
|
|
|
17c1bb9bff
|
Merge branch 'master' into xyz-files
|
2020-08-28 14:15:01 +02:00 |
|
|
|
f8295b8adb
|
Add geometrie data for QUEST#2
|
2020-08-28 14:14:41 +02:00 |
|
|
|
1dcbcab424
|
Add geometries for QUEST#2 (without comments)
|
2020-08-28 14:09:43 +02:00 |
|
|
|
d57c6f918c
|
Add XYZ files for QUEST#1
|
2020-08-27 12:59:45 +02:00 |
|
|
|
925f6a5e80
|
Merge branch 'master' into ADC
|
2020-08-26 15:14:13 +02:00 |
|
|
|
69206390c4
|
Merge branch 'master' into QUEST5
|
2020-08-26 13:58:34 +02:00 |
|
|
|
72c81981e8
|
Fix f of diazomethane 1 ^1B_1 (thanks Denis)
|
2020-08-26 12:55:05 +02:00 |
|
|
|
019e590c14
|
Fix triazine data for QUEST#3 ADC
|
2020-08-25 18:01:47 +02:00 |
|
|
|
7a53a8a151
|
Merge branch 'master' into ADC
|
2020-08-25 17:51:08 +02:00 |
|
|
|
67727dcab1
|
Fix triazine data for QUEST#3 main paper
|
2020-08-25 17:49:07 +02:00 |
|
|
|
62acffa870
|
New publis handling with sets which support multiple publications
|
2020-08-24 11:16:03 +02:00 |
|
|
|
5904358ecf
|
Remove bad set
|
2020-08-17 14:27:02 +02:00 |
|
|
|
f5ecda8d98
|
Fix QUEST#5 data
|
2020-08-13 11:00:49 +02:00 |
|
|
|
7f014e4209
|
Fix unsafe for QUEST#5
|
2020-08-10 11:51:31 +02:00 |
|
|
|
98de69dcd7
|
Merge branch 'master' into QUEST5
|
2020-08-07 17:38:00 +02:00 |
|
|
|
0e51a054f6
|
Fix missing QUEST#3-addon DOI
|
2020-08-07 13:13:18 +02:00 |
|
|
|
91a17e3397
|
Merge branch 'master' into ADC
|
2020-08-07 11:49:28 +02:00 |
|
|
|
070e9a7a7d
|
Fix missing QUEST#3 DOI
|
2020-08-07 11:49:05 +02:00 |
|
|
|
e16777a37b
|
Merge branch 'master' into QUEST5
|
2020-08-06 18:58:00 +02:00 |
|
|
|
c38663815c
|
Fix ADC
|
2020-08-06 18:45:26 +02:00 |
|
|
|
24a91848ce
|
Merge branch 'master' into ADC
|
2020-08-06 18:43:34 +02:00 |
|
|
|
b1c5e04689
|
Fix QUEST#3
|
2020-08-06 18:42:59 +02:00 |
|
|
|
448bfca51b
|
Fix fluorescence of QUEST#3 addon
|
2020-08-05 19:04:20 +02:00 |
|
|
|
62a48fab0f
|
Fix QUEST#5 symmetry
|
2020-07-29 16:36:14 +02:00 |
|
|
|
514d5e4192
|
Add QUEST#5 data
|
2020-07-23 17:27:44 +02:00 |
|
|
|
36d87644ca
|
Fix initial state for fluorescence
|
2020-06-27 14:56:46 +02:00 |
|
|
|
5eb5a6880a
|
Add ADC data
|
2020-06-26 18:35:38 +02:00 |
|
|
|
b1395cb112
|
Fix header title for QUEST#3-addon
|
2020-06-26 18:00:19 +02:00 |
|
|
|
2bb908c042
|
Merge branch 'master' into specialTexCommandOption
|
2020-06-24 15:26:40 +02:00 |
|
|
|
8bc9712110
|
Fix initial state Tetrazine
|
2020-06-24 15:25:19 +02:00 |
|
|
|
b9400bae11
|
Carbon monoxide Denis fix
|
2020-06-24 15:17:18 +02:00 |
|
|
|
9e387e0415
|
Merge branch 'master' into specialTexCommandOption
|
2020-06-20 13:38:36 +02:00 |
|
|
|
0229201240
|
Simplify A_g A_u B_g and B_u
|
2020-06-20 13:37:53 +02:00 |
|
|
|
316ff217c2
|
Fix ethylene and pyrazine
|
2020-06-20 13:33:39 +02:00 |
|
|
|
acb110ba23
|
Fix benzene
|
2020-06-20 12:06:07 +02:00 |
|
|
|
6b9f6488f9
|
Add QUEST#5 reference
|
2020-06-15 17:33:41 +02:00 |
|
|
|
3ec9a2e6f4
|
Fix f value for dinitrogen
|
2020-06-15 17:00:23 +02:00 |
|
|
|
9148783e13
|
Add graphical abstract support
|
2020-06-15 16:13:23 +02:00 |
|
|
|
8820e46203
|
Delete unused sets
|
2020-06-15 11:14:26 +02:00 |
|
|
|
b78e64bb95
|
Merge branch 'master' into QUEST4
|
2020-06-08 16:22:54 +02:00 |
|
|
|
3d26ffeba9
|
Fix initial state for hydrogen chloride
|
2020-06-05 16:12:09 +02:00 |
|
|
|
ce39913769
|
Fix initial states
|
2020-06-05 16:09:47 +02:00 |
|
|
|
8bcc80aa48
|
Merge branch 'master' into QUEST4
|
2020-05-27 17:31:26 +02:00 |
|
|
|
0aa6067c64
|
Fix hydrogen chloride initial state
|
2020-05-27 17:31:06 +02:00 |
|
