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a1c29fd3f1
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Fix?
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2020-04-14 15:53:07 +02:00 |
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4dccd121e0
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Envoi Nico
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2020-03-30 18:06:21 +02:00 |
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938935425f
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Erf integrals correct, but mu needs to be checked
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2020-03-26 19:49:29 +01:00 |
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9660eed87f
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Preparing tests for Erf integrals
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2020-03-26 16:24:41 +01:00 |
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0462e19117
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Removed duplicated code
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2019-10-24 11:25:49 +02:00 |
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0e34cde735
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Generalized F12
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2019-03-26 10:38:50 +01:00 |
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4c5bade8fb
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CAS+EN2 in the presence of auxiliary basis OK
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2019-03-20 19:18:36 +01:00 |
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8454863e91
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Cleaned simulation
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2019-02-20 18:15:15 +01:00 |
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56c8737019
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Optimized parallel ERI
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2018-10-23 14:37:02 +02:00 |
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1d4560418e
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Hartree-Fock is parallel
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2018-10-23 13:39:06 +02:00 |
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9e5933f0d0
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Introduced AOBasis
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2018-06-13 17:49:58 +02:00 |
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3482e02695
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Working on DIIS
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2018-05-31 16:46:45 +02:00 |
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45d0c546ad
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Spherical works
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2018-05-30 01:15:45 +02:00 |
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57f8c0710c
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Canonical orthogonalization OK in cart. TODO: spherical.
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2018-05-28 19:58:40 +02:00 |
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7dba59e4cd
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Removed gamess parser
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2018-03-08 23:29:08 +01:00 |
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f95d9740b6
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Documentation
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2018-03-03 22:13:14 +01:00 |
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fd1b05c4ec
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Removed TRR
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2018-02-23 00:58:54 +01:00 |
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23389acfc8
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Hartree-Fock OK
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2018-02-22 18:20:45 +01:00 |
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5fd94119f6
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Working on HF
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2018-02-21 17:06:24 +01:00 |
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0455da3b46
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Nuclear repulsion
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2018-02-20 23:54:48 +01:00 |
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58a5ec1abc
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Forgot file
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2018-02-09 00:42:26 +01:00 |
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