|
|
070e9a7a7d
|
Fix missing QUEST#3 DOI
|
2020-08-07 11:49:05 +02:00 |
|
|
|
b1c5e04689
|
Fix QUEST#3
|
2020-08-06 18:42:59 +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 |
|
|
|
48afa4a343
|
Fix cyanoacetylene
|
2020-05-27 17:24:44 +02:00 |
|
|
|
58a455cd78
|
Fix Sigma initial states
|
2020-05-27 10:00:13 +02:00 |
|
|
|
5eb77d162d
|
Merge branch 'master' into QUEST4
|
2020-05-22 15:29:57 +02:00 |
|
|
|
9b57d18319
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
|
|
91be4457e2
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
|
|
3864ab2776
|
Add QUEST#4 data files
|
2020-04-30 15:20:39 +02:00 |
|
|
|
d8e4c209b3
|
Add QUEST#4 with a DOI from a random publication because the QUEST#4 DOI is not currently available
|
2020-04-30 15:19:56 +02:00 |
|
|
|
b28a783e5d
|
Fix generated files for QUEST#2
|
2020-04-09 15:08:49 +02:00 |
|
|
|
faef08c79f
|
Remove unnescesary files
|
2020-04-08 15:30:13 +02:00 |
|
|
|
d50b3b5eca
|
Add the best %T1 to TBE
|
2020-04-02 17:13:15 +02:00 |
|
|
|
29f4936345
|
Fix symmetry for the second excitation of TBE CBS of benzene
|
2020-03-31 14:31:19 +02:00 |
|
|
|
cb70bcdc6b
|
Add TBE
|
2020-03-28 16:13:00 +01:00 |
|
|
|
5db9a8d640
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
|
|
14ed96134d
|
Fix symmetry alignment for QUEST#2
|
2020-03-27 14:44:57 +01:00 |
|
|
|
1fe9da3287
|
Merge branch 'master' into QUEST2
|
2020-03-27 14:35:50 +01:00 |
|
|
|
caf0ef124f
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
|
|
789adff686
|
Fix carbon_dimer symmetry
|
2020-03-27 14:13:27 +01:00 |
|
|
|
a4c146ba1d
|
Delete unnecessary files
|
2020-03-27 14:11:15 +01:00 |
|
|
|
d2da9e987b
|
Fix carbon dimer symmetry
|
2020-03-27 11:46:56 +01:00 |
|
|
|
9a0809606f
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
|
|
110d8e9819
|
Add CBS to experimental
|
2020-03-20 10:32:24 +01:00 |
|
|
|
24079012e8
|
Delete active space data
|
2020-03-20 10:28:33 +01:00 |
|
|
|
c78ec858fb
|
Merge branch 'QUEST#1' into QUEST#3
|
2020-03-19 16:27:17 +01:00 |
|
|
|
9d3c413239
|
Fix double are unsafe
|
2020-03-19 16:26:51 +01:00 |
|
|
|
655a30d78f
|
Add "The Quest for Highly Accurate Excitation Energies: A Computational Perspective review" to other publications
|
2020-03-18 15:34:59 +01:00 |
|
|
|
78aea33f81
|
Merge branch 'QUEST#1' into QUEST#3
|
2020-03-18 15:02:20 +01:00 |
|
|
|
ac60bbb978
|
Merge branch 'publis.yaml' into TBE
|
2020-03-18 14:54:37 +01:00 |
|
|
|
b6d180c933
|
Delete old file format
|
2020-03-18 14:27:47 +01:00 |
|
|
|
cc9e167726
|
Fix formaldehyde STEOM bad method
|
2020-03-17 19:00:44 +01:00 |
|
|
|
66e47a46ee
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
|
|
91781b1c1d
|
Fix number for nitrosomethane CC3 6-31+G(d)
|
2020-03-11 10:52:16 +01:00 |
|
|
|
14446864b5
|
Fix unsafe
|
2020-03-11 10:34:19 +01:00 |
|
