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2bb908c042
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Merge branch 'master' into specialTexCommandOption
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2020-06-24 15:26:40 +02:00 |
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8bc9712110
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Fix initial state Tetrazine
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2020-06-24 15:25:19 +02:00 |
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b9400bae11
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Carbon monoxide Denis fix
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2020-06-24 15:17:18 +02:00 |
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9e387e0415
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Merge branch 'master' into specialTexCommandOption
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2020-06-20 13:38:36 +02:00 |
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0229201240
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Simplify A_g A_u B_g and B_u
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2020-06-20 13:37:53 +02:00 |
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316ff217c2
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Fix ethylene and pyrazine
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2020-06-20 13:33:39 +02:00 |
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acb110ba23
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Fix benzene
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2020-06-20 12:06:07 +02:00 |
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6b9f6488f9
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Add QUEST#5 reference
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2020-06-15 17:33:41 +02:00 |
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3ec9a2e6f4
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Fix f value for dinitrogen
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2020-06-15 17:00:23 +02:00 |
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9148783e13
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Add graphical abstract support
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2020-06-15 16:13:23 +02:00 |
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8820e46203
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Delete unused sets
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2020-06-15 11:14:26 +02:00 |
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b78e64bb95
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Merge branch 'master' into QUEST4
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2020-06-08 16:22:54 +02:00 |
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3d26ffeba9
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Fix initial state for hydrogen chloride
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2020-06-05 16:12:09 +02:00 |
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ce39913769
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Fix initial states
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2020-06-05 16:09:47 +02:00 |
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8bcc80aa48
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Merge branch 'master' into QUEST4
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2020-05-27 17:31:26 +02:00 |
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0aa6067c64
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Fix hydrogen chloride initial state
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2020-05-27 17:31:06 +02:00 |
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48afa4a343
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Fix cyanoacetylene
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2020-05-27 17:24:44 +02:00 |
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58a455cd78
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Fix Sigma initial states
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2020-05-27 10:00:13 +02:00 |
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5eb77d162d
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Merge branch 'master' into QUEST4
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2020-05-22 15:29:57 +02:00 |
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9b57d18319
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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91be4457e2
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Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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3864ab2776
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Add QUEST#4 data files
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2020-04-30 15:20:39 +02:00 |
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d8e4c209b3
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Add QUEST#4 with a DOI from a random publication because the QUEST#4 DOI is not currently available
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2020-04-30 15:19:56 +02:00 |
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b28a783e5d
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Fix generated files for QUEST#2
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2020-04-09 15:08:49 +02:00 |
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faef08c79f
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Remove unnescesary files
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2020-04-08 15:30:13 +02:00 |
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d50b3b5eca
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Add the best %T1 to TBE
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2020-04-02 17:13:15 +02:00 |
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29f4936345
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Fix symmetry for the second excitation of TBE CBS of benzene
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2020-03-31 14:31:19 +02:00 |
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cb70bcdc6b
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Add TBE
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2020-03-28 16:13:00 +01:00 |
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5db9a8d640
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Use "double" prefix to prevent same file names for datafiles
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2020-03-28 13:23:46 +01:00 |
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14ed96134d
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Fix symmetry alignment for QUEST#2
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2020-03-27 14:44:57 +01:00 |
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1fe9da3287
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Merge branch 'master' into QUEST2
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2020-03-27 14:35:50 +01:00 |
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caf0ef124f
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Fix first symmetry alignment
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2020-03-27 14:35:01 +01:00 |
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789adff686
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Fix carbon_dimer symmetry
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2020-03-27 14:13:27 +01:00 |
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a4c146ba1d
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Delete unnecessary files
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2020-03-27 14:11:15 +01:00 |
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d2da9e987b
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Fix carbon dimer symmetry
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2020-03-27 11:46:56 +01:00 |
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9a0809606f
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Add data from table 1
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2020-03-26 16:30:20 +01:00 |
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110d8e9819
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Add CBS to experimental
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2020-03-20 10:32:24 +01:00 |
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24079012e8
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Delete active space data
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2020-03-20 10:28:33 +01:00 |
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c78ec858fb
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Merge branch 'QUEST#1' into QUEST#3
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2020-03-19 16:27:17 +01:00 |
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9d3c413239
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Fix double are unsafe
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2020-03-19 16:26:51 +01:00 |
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655a30d78f
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Add "The Quest for Highly Accurate Excitation Energies: A Computational Perspective review" to other publications
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2020-03-18 15:34:59 +01:00 |
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78aea33f81
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Merge branch 'QUEST#1' into QUEST#3
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2020-03-18 15:02:20 +01:00 |
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ac60bbb978
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Merge branch 'publis.yaml' into TBE
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2020-03-18 14:54:37 +01:00 |
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b6d180c933
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Delete old file format
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2020-03-18 14:27:47 +01:00 |
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cc9e167726
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Fix formaldehyde STEOM bad method
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2020-03-17 19:00:44 +01:00 |
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66e47a46ee
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Fix FC
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2020-03-15 17:49:22 +01:00 |
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91781b1c1d
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Fix number for nitrosomethane CC3 6-31+G(d)
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2020-03-11 10:52:16 +01:00 |
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14446864b5
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Fix unsafe
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2020-03-11 10:34:19 +01:00 |
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fc44b1e391
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Fix QUEST#1
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2020-03-10 19:34:50 +01:00 |
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fcf71efa1e
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Regenerate QUEST#1
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2020-03-10 18:31:13 +01:00 |
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