|
|
e77db8244f
|
Fix indentation
|
2020-04-14 10:04:41 +02:00 |
|
|
|
cc83db5c97
|
Update the description
|
2020-04-13 15:24:41 +02:00 |
|
|
|
fd81ff3c21
|
Add combine basis sets option for statistics
|
2020-04-13 14:53:49 +02:00 |
|
|
|
29df32215f
|
Add excitation count in statistics
|
2020-04-09 13:01:22 +02:00 |
|
|
|
e2485a833f
|
Add %T1 filterParams
|
2020-04-08 11:34:52 +02:00 |
|
|
|
c8383c7b81
|
transform filterParams array to object to simplify code
|
2020-04-03 16:16:08 +02:00 |
|
|
|
a5886352fe
|
Fix bug when excitation type is empty
|
2020-03-31 14:24:01 +02:00 |
|
|
|
53abf1f278
|
Remove isCorrectedTBE function
|
2020-03-30 16:36:42 +02:00 |
|
|
|
5226082616
|
Simplify fileName building
|
2020-03-28 13:00:17 +01:00 |
|
|
|
caf0ef124f
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
|
|
76d4582c83
|
Fix doublon assertion
|
2020-03-26 17:58:27 +01:00 |
|
|
|
52f536a654
|
Fix RequestHeader
|
2020-03-26 17:44:44 +01:00 |
|
|
|
b171001b38
|
Remove cache for text files
|
2020-03-20 11:10:56 +01:00 |
|
|
|
b9919ef184
|
Change excitationTypes names
|
2020-03-20 11:09:48 +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 |
|
|
|
c771568bb5
|
Merge branch 'QUEST#1' into QUEST#3
|
2020-03-19 18:07:02 +01:00 |
|
|
|
9bce112b27
|
Better design for publication page
|
2020-03-19 18:06:29 +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 |
|
|
|
36eec9e7b2
|
FIx code for other publications
|
2020-03-18 15:34:16 +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 |
|
|
|
7d8528ac49
|
Fix typo
|
2020-03-18 13:38:49 +01:00 |
|
|
|
cc9e167726
|
Fix formaldehyde STEOM bad method
|
2020-03-17 19:00:44 +01:00 |
|
|
|
622a7dae6a
|
Fix T1 and oscilatorForces inversion
|
2020-03-17 14:00:31 +01:00 |
|
|
|
97f25af23d
|
Add unsafe assertion
|
2020-03-17 13:48:42 +01:00 |
|
|
|
66e47a46ee
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
|
|
b726587820
|
Don't use array for the value of sdatdic
|
2020-03-14 17:46:12 +01:00 |
|
|
|
df21468622
|
Add assertions
|
2020-03-14 17:29:47 +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 |
|
|
|
fc44b1e391
|
Fix QUEST#1
|
2020-03-10 19:34:50 +01:00 |
|
|
|
2b7feb4b26
|
Support $\sim$
|
2020-03-10 18:36:05 +01:00 |
|
|
|
fcf71efa1e
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
|
|
0b121ee99c
|
Fix examples
|
2020-03-10 14:21:21 +01:00 |
|
|
|
4d4bf40b0b
|
Create the metarecover tool
|
2020-03-10 12:59:49 +01:00 |
|
|
|
b9822026c4
|
Fix streptocyanine-Ci in example
|
2020-03-09 14:50:50 +01:00 |
|
|
|
fdc573d9cf
|
Merge branch 'TBE' into QUEST#3
|
2020-03-08 16:17:29 +01:00 |
|
|
|
828fa5cf6c
|
Add description class and simplify lables
|
2020-03-08 16:17:04 +01:00 |
|
|
|
1f15b5c429
|
Merge branch 'master' into QUEST#3
|
2020-03-07 13:53:09 +01:00 |
|
|
|
35d0d2aefc
|
Merge branch 'master' into TBE
|
2020-03-07 13:51:33 +01:00 |
|
|
|
da992f7edc
|
Change website name
|
2020-03-07 13:50:16 +01:00 |
|
|
|
477be17a5a
|
Fix empty files
|
2020-03-07 13:12:54 +01:00 |
|
|
|
8cd5a984c4
|
Fix QUEST#3
|
2020-03-07 12:45:37 +01:00 |
|
|
|
f30d271ae7
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
|
|
d4101a7f96
|
Create the metarecover tool
|
2020-03-05 14:52:42 +01:00 |
|
|
|
4ca9f30fd4
|
Add FCI2-Si example
|
2020-02-29 15:39:19 +01:00 |
|
