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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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3d900e9fb3
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Merge branch 'master' into QUEST2
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2020-04-08 11:35:11 +02:00 |
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e2485a833f
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Add %T1 filterParams
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2020-04-08 11:34:52 +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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0dc9adaa76
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Merge branch 'master' into QUEST2
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2020-03-31 14:26:09 +02:00 |
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a5886352fe
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Fix bug when excitation type is empty
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2020-03-31 14:24:01 +02:00 |
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cbe41a3cbd
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Merge branch 'master' into QUEST2
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2020-03-30 16:37:34 +02:00 |
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53abf1f278
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Remove isCorrectedTBE function
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2020-03-30 16:36:42 +02:00 |
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6d117915f5
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Remove T1>50 assetion for QUEST#2
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2020-03-30 15:49:44 +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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76d4582c83
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Fix doublon assertion
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2020-03-26 17:58:27 +01:00 |
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f1f980be31
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Merge branch 'master' into QUEST2
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2020-03-26 17:54:07 +01:00 |
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79b66f33cd
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Fix doublon assertion
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2020-03-26 17:53:42 +01:00 |
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33cd88d8bb
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Merge branch 'master' into QUEST2
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2020-03-26 17:45:14 +01:00 |
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52f536a654
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Fix RequestHeader
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2020-03-26 17:44:44 +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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b171001b38
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Remove cache for text files
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2020-03-20 11:10:56 +01:00 |
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b9919ef184
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Change excitationTypes names
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2020-03-20 11:09:48 +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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c771568bb5
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Merge branch 'QUEST#1' into QUEST#3
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2020-03-19 18:07:02 +01:00 |
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9bce112b27
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Better design for publication page
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2020-03-19 18:06:29 +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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622a7dae6a
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Fix T1 and oscilatorForces inversion
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2020-03-17 14:00:31 +01:00 |
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97f25af23d
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Add unsafe assertion
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2020-03-17 13:48:42 +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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df21468622
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Add assertions
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2020-03-14 17:29:47 +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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fdc573d9cf
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Merge branch 'TBE' into QUEST#3
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2020-03-08 16:17:29 +01:00 |
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828fa5cf6c
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Add description class and simplify lables
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2020-03-08 16:17:04 +01:00 |
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477be17a5a
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Fix empty files
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2020-03-07 13:12:54 +01:00 |
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8cd5a984c4
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Fix QUEST#3
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2020-03-07 12:45:37 +01:00 |
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