|
|
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 |
|
|
|
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 |
|
|
|
fc44b1e391
|
Fix QUEST#1
|
2020-03-10 19:34:50 +01:00 |
|
|
|
fcf71efa1e
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +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 |
|
|
|
ff248558fb
|
Fix \prime
|
2020-02-28 18:25:51 +01:00 |
|
|
|
0ecb6a26f6
|
Merge branch 'TBE' into QUEST#3
|
2020-02-28 16:10:26 +01:00 |
|
|
|
e10ade912a
|
fix file name for streptocyanine-C1
|
2020-02-28 16:04:44 +01:00 |
|
|
|
0d2cf406e1
|
Fix doublon
|
2020-02-27 15:14:42 +01:00 |
|
|
|
2f3fd46f46
|
Fix carbon monxide data
|
2020-02-27 13:11:58 +01:00 |
|
|
|
e5c5f120e0
|
Fix doublon
|
2020-02-27 12:43:18 +01:00 |
|
|
|
85d48a336e
|
Fix infinity doublon
|
2020-02-27 12:11:00 +01:00 |
|
|
|
559c8d5eb7
|
Fix bug in nitrosomethane
|
2020-02-27 10:28:08 +01:00 |
|
|
|
a986d9ae72
|
Fix some files
|
2020-02-27 10:23:37 +01:00 |
|
|
|
ad2238c664
|
Fix streptocyanine-C1
|
2020-02-26 16:23:59 +01:00 |
|
|
|
50c814b612
|
Fix formaldehyde
|
2020-02-20 11:03:14 +01:00 |
|
|
|
c9bea63f51
|
Replace formaldehyde
|
2020-02-19 17:14:27 +01:00 |
|
|
|
5fd4ad54c5
|
Use LaTeX standard for \prime
|
2020-02-17 13:25:15 +01:00 |
|
|
|
1c680f819c
|
Fix state number
|
2020-02-17 12:42:25 +01:00 |
|
|
|
64b78ec3bf
|
Add acetone exp missing file
|
2020-02-17 11:35:26 +01:00 |
|
|
|
8065db3929
|
Add missing data for new files
|
2020-02-17 11:34:21 +01:00 |
|
|
|
a9902def31
|
Add last table
|
2020-02-17 11:34:21 +01:00 |
|
|
|
051f014a3c
|
Add diacetylene
|
2020-02-17 11:34:20 +01:00 |
|
|
|
42d024d0e3
|
Add cyanogen
|
2020-02-17 11:34:20 +01:00 |
|
|
|
e7847ae678
|
Add cyanoacetylene
|
2020-02-17 11:34:20 +01:00 |
|
|
|
718ac47690
|
Add triazine
|
2020-02-17 11:34:20 +01:00 |
|
|
|
066eb34e1e
|
Add pyrimidine
|
2020-02-17 11:34:20 +01:00 |
|
|
|
3d736c5352
|
Add pyridine
|
2020-02-17 11:34:20 +01:00 |
|
|
|
2d6f7603d0
|
Add pyridazine
|
2020-02-17 11:34:20 +01:00 |
|
|
|
c0f03027ff
|
Add tertrazine
|
2020-02-17 11:34:20 +01:00 |
|
|
|
76ed53514e
|
Add pyrazine
|
2020-02-17 11:34:20 +01:00 |
|
|
|
65eb9e5eda
|
Add benzene
|
2020-02-17 11:34:20 +01:00 |
|
|
|
bb140e80c4
|
Add thiophene
|
2020-02-17 11:34:20 +01:00 |
|
|
|
16b28c4abb
|
Add imidazole
|
2020-02-17 11:34:20 +01:00 |
|
|
|
596494dfa2
|
Add cyclopentadiene
|
2020-02-17 11:34:20 +01:00 |
|
|
|
24a315c95d
|
Add pyrrole
|
2020-02-17 11:34:20 +01:00 |
|
|
|
1a7bbb4a0a
|
Add furan
|
2020-02-17 11:34:20 +01:00 |
|
|
|
c6752cc399
|
Add thiopropynal
|
2020-02-17 11:34:20 +01:00 |
|
|
|
3e9b1f2409
|
Add thioacetone
|
2020-02-17 11:34:20 +01:00 |
|
|
|
3ace3f5b57
|
Add propynal
|
2020-02-17 11:34:20 +01:00 |
|
|
|
0dd4192e5e
|
Add isobutene
|
2020-02-17 11:34:20 +01:00 |
|
|
|
5fbeceb3b2
|
Add cyanoformaldehyde
|
2020-02-17 11:34:20 +01:00 |
|
|
|
d3097ba650
|
Add acetone
|
2020-02-17 11:34:20 +01:00 |
|
|
|
3a30dff715
|
Add glyoxal
|
2020-02-17 11:34:20 +01:00 |
|
|
|
85db06c9eb
|
Add butadiene
|
2020-02-17 11:34:20 +01:00 |
|
|
|
dc8b8aa11d
|
Add acrolein
|
2020-02-17 11:34:20 +01:00 |
|
|
|
a879e34ad9
|
Add methylenecyclopropene
|
2020-02-17 11:34:20 +01:00 |
|
|
|
88c248a9b1
|
Add cyclopropenethione
|
2020-02-17 11:34:20 +01:00 |
|
|
|
0df188795f
|
Add cyclopropenone
|
2020-02-17 11:34:20 +01:00 |
|
|
|
f72d203ad0
|
Add diacetylene
|
2020-02-17 11:34:20 +01:00 |
|
|
|
5624a86b94
|
Add cyanogen
|
2020-02-17 11:34:20 +01:00 |
|
|
|
84f8aa7797
|
Add cyanoacetylene
|
2020-02-17 11:34:20 +01:00 |
|
|
|
3392541191
|
Fix diacetylene
|
2020-02-17 11:34:19 +01:00 |
|
|
|
ea1a3306ee
|
Add DOI for TBE
|
2020-02-17 11:34:19 +01:00 |
|
|
|
d1d3661d48
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
|
|
84d4baa59b
|
Continue to fix experimental
|
2020-02-17 11:31:07 +01:00 |
|
|
|
85dac2e65e
|
Fix TBE
|
2020-02-17 11:31:07 +01:00 |
|
|
|
fb4d176a99
|
Delete other Litt
|
2020-02-17 11:28:58 +01:00 |
|
|
|
cd67226101
|
Fix experimental
|
2020-02-17 11:28:58 +01:00 |
|
