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5fb1b4252c
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Use JSYAML and apply changes
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2020-02-15 11:19:36 +01:00 |
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e7506344c4
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Add yaml
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2020-02-14 16:30:30 +01:00 |
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519b237d8d
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Fix experimental typo
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2020-02-10 12:01:31 +01:00 |
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bb475a0ec3
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Add reference for QUEST#3
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2020-02-04 12:11:08 +01:00 |
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5392b9ee53
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Fix filenames in fluo
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2020-02-03 17:47:19 +01:00 |
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5e5d98fb8d
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Fix filenames for STEOM-CCSD
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2020-02-03 17:44:40 +01:00 |
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c878b587f2
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Fix filenames for CCSDR(3)
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2020-02-03 17:43:00 +01:00 |
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0e82af227e
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Fix CBS filenames
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2020-02-03 17:41:37 +01:00 |
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e759d88c77
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Fix CBS
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2020-02-03 15:51:17 +01:00 |
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f86ca7a42a
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Fix methods names
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2020-02-03 15:07:32 +01:00 |
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f66426453f
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Fix significative figures in datafiles
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2020-02-03 13:26:26 +01:00 |
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809271da76
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Fix carbon monoxide typo
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2020-01-29 17:20:34 +01:00 |
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feea071247
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Fix excitations for carbon monoxide
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2020-01-29 17:20:34 +01:00 |
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43024a98a3
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Fix excitations for diazomethane
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2020-01-29 17:20:34 +01:00 |
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ed38488c26
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Fix excitation for nitrosomethane
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2020-01-29 17:20:34 +01:00 |
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d60a5fb2fc
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Fix excitation for ketene
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2020-01-29 17:20:34 +01:00 |
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fbbe3ac76b
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Fix excitation for formamide
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2020-01-29 17:20:34 +01:00 |
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9a0eb03769
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Fix excitation for formaldehyde
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2020-01-29 17:20:34 +01:00 |
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5c36e484e8
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Set unsafe for the 2 first A' of formamide
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2020-01-29 17:20:34 +01:00 |
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11fdb62376
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Set unsafe for n,n->π*,π*
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2020-01-29 17:20:34 +01:00 |
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71aa05ac2b
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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b875dae624
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Fix missing code
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2020-01-29 17:20:34 +01:00 |
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88acab0c32
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Fix transition for water
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2020-01-29 17:20:34 +01:00 |
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b9110a694c
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Fix transition for thioformaldehyde
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2020-01-29 17:20:34 +01:00 |
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97b575d1bb
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Fix transition for formaldehyde
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2020-01-29 17:20:34 +01:00 |
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506d6db60e
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Fix transition for diazomethane
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2020-01-29 17:20:34 +01:00 |
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ddf5d97e2c
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Fix transition for ammonia
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2020-01-29 17:20:34 +01:00 |
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0131432b07
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Use ∞ symbol instead of latex
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2020-01-29 17:20:34 +01:00 |
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8da9f6fff4
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Update sets names
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2020-01-29 17:20:34 +01:00 |
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3b2776041d
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Delete not wanted file
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2020-01-29 17:20:34 +01:00 |
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e4bc15babe
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Fix bad DOI
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2020-01-29 17:20:34 +01:00 |
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b62e1f1a72
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Fix infty not loadable with a rename
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2020-01-29 17:20:34 +01:00 |
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ceed877727
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Add information for missing table
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2020-01-29 17:20:34 +01:00 |
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a1fd68d63c
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Add missing table
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2020-01-29 17:20:34 +01:00 |
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a2f04156a3
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Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
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f051f48b42
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Add geometry for new files
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2020-01-29 17:20:34 +01:00 |
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b50c16e001
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Replace CC3(FC) by CC3
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2020-01-29 17:20:34 +01:00 |
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b29ce581d2
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Add DOI to new datas
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2020-01-29 17:20:34 +01:00 |
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68eac5baf5
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Add Larger compounds table of supporting
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2020-01-29 17:20:34 +01:00 |
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0da83827b0
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Add thioformaldehyde CC3 supporting
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2020-01-29 17:20:34 +01:00 |
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46a96c3329
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Add Methanimine CC3 supporting
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2020-01-29 17:20:34 +01:00 |
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81ad786acd
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Add Formaldehyde CC3 supporting
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2020-01-29 17:20:34 +01:00 |
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ea27a61da6
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Add Ethylene CC3 supporting
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2020-01-29 17:20:34 +01:00 |
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cc6f12852e
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Add acetylene CC3 supporting
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2020-01-29 17:20:34 +01:00 |
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9b9fa79d88
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Add Carbon monoxide CC3 supporting
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2020-01-29 17:20:34 +01:00 |
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1e6248812c
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Fix Full FC in basis
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2020-01-29 17:20:34 +01:00 |
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7349f30380
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Add Dinitrogen CC3 supporting
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2020-01-29 17:20:34 +01:00 |
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42f2712f67
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Add hydrogen chloride CC3 supporting
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2020-01-29 17:20:34 +01:00 |
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8034c12340
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Add ammonia CC3 supporting
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2020-01-29 17:20:34 +01:00 |
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ba3cc8382b
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Add hydrogen sulfide CC3 supporting
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2020-01-29 17:20:34 +01:00 |
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