 Anthony Scemama
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6df4a27d7d
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Fix issue #2
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2022-09-28 16:35:52 +02:00 |
neelravi
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6c7b4d0b7f
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Consider the possibility of point group symmetries which does not have NAXIS number. (For example, C1, Cs, Td...)
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2022-09-06 13:43:43 +00:00 |
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Anthony Scemama
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c1a7f210a5
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Improve basis set detection in G16
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2022-04-20 18:58:49 +02:00 |
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neelravi
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d7b3a3c9f0
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correcting the phase in the CSF information in the gamessfile module
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2022-02-07 08:25:30 +00:00 |
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Anthony Scemama
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f00f8c12ca
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Fixed gaussian AO block infinite loop
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2022-01-21 11:32:25 +01:00 |
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Anthony Scemama
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b20b799947
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Update number of electrons in Gamess reader
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2021-12-20 18:39:07 +01:00 |
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Anthony Scemama
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b0288d0208
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Fix previous commit
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2021-12-20 18:22:26 +01:00 |
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Anthony Scemama
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2d33329c1c
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Add pseudopotentials from Gaussian output
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2021-12-20 18:16:13 +01:00 |
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Anthony Scemama
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427514e36e
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Fixed bug for spherical AOs
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2021-12-17 17:43:32 +01:00 |
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Anthony Scemama
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7041de4f6b
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Fix bug when GFINPUT and GFPRINT are both present
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2021-11-28 16:00:27 +01:00 |
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Anthony Scemama
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c36e8982ad
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Fixed occ_num
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2021-10-07 14:47:16 +02:00 |
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Anthony Scemama
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2646704b22
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Add normf in gamessFile
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2021-10-05 12:04:44 +02:00 |
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Anthony Scemama
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202a426062
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Add normf in gamessFile
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2021-10-05 12:03:31 +02:00 |
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Anthony Scemama
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698a592251
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First working release for Python3
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2020-02-12 21:10:22 +01:00 |
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Anthony Scemama
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806544a778
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Python3
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2020-01-27 22:15:34 +01:00 |
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Anthony Scemama
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c4bbfa23b8
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Python3
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2020-01-27 22:09:02 +01:00 |
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Anthony Scemama
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53b075a839
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Python3
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2020-01-27 20:29:00 +01:00 |
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Anthony Scemama
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b502a622cc
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Fixed Gamess with symmetry
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2018-11-07 15:29:32 +01:00 |
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Anthony Scemama
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ca97e90da3
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Fixed Gamess with symmetry
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2018-11-06 22:08:26 +01:00 |
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Anthony Scemama
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e5d9ceeb38
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Removed print
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2017-08-12 15:25:09 +02:00 |
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Anthony Scemama
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7cd3a977b6
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Merge branch 'master' of github.com:scemama/resultsFile
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2017-08-12 15:22:59 +02:00 |
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Anthony Scemama
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4de5b335da
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Fixed
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2017-08-12 15:22:50 +02:00 |
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Anthony Scemama
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f1c1053ac6
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Merge branch 'master' into master
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2017-04-21 21:34:11 +02:00 |
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Anthony Scemama
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f226634611
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Added pseudo in gamess
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2017-04-11 10:24:09 +02:00 |
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Thomas Applencourt
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c68d2bd08b
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Add pseudo
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2016-11-08 10:46:32 -06:00 |
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Anthony Scemama
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a88a846bea
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Forgot lib
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2015-01-19 17:04:24 +01:00 |
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Anthony Scemama
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fd24d147cb
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Documentation
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2015-01-19 15:32:50 +01:00 |
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Anthony Scemama
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d8a6b9f82a
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Initial repository
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2015-01-19 15:05:03 +01:00 |