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Commit Graph

21 Commits

Author SHA1 Message Date
a1c29fd3f1 Fix? 2020-04-14 15:53:07 +02:00
4dccd121e0 Envoi Nico 2020-03-30 18:06:21 +02:00
938935425f Erf integrals correct, but mu needs to be checked 2020-03-26 19:49:29 +01:00
9660eed87f Preparing tests for Erf integrals 2020-03-26 16:24:41 +01:00
0462e19117 Removed duplicated code 2019-10-24 11:25:49 +02:00
0e34cde735 Generalized F12 2019-03-26 10:38:50 +01:00
4c5bade8fb CAS+EN2 in the presence of auxiliary basis OK 2019-03-20 19:18:36 +01:00
8454863e91 Cleaned simulation 2019-02-20 18:15:15 +01:00
56c8737019 Optimized parallel ERI 2018-10-23 14:37:02 +02:00
1d4560418e Hartree-Fock is parallel 2018-10-23 13:39:06 +02:00
9e5933f0d0 Introduced AOBasis 2018-06-13 17:49:58 +02:00
3482e02695 Working on DIIS 2018-05-31 16:46:45 +02:00
45d0c546ad Spherical works 2018-05-30 01:15:45 +02:00
57f8c0710c Canonical orthogonalization OK in cart. TODO: spherical. 2018-05-28 19:58:40 +02:00
7dba59e4cd Removed gamess parser 2018-03-08 23:29:08 +01:00
f95d9740b6 Documentation 2018-03-03 22:13:14 +01:00
fd1b05c4ec Removed TRR 2018-02-23 00:58:54 +01:00
23389acfc8 Hartree-Fock OK 2018-02-22 18:20:45 +01:00
5fd94119f6 Working on HF 2018-02-21 17:06:24 +01:00
0455da3b46 Nuclear repulsion 2018-02-20 23:54:48 +01:00
58a5ec1abc Forgot file 2018-02-09 00:42:26 +01:00