Commit Graph

153 Commits

Author SHA1 Message Date
Emmanuel Giner
4df2a3942f updated qp_create_ezfio_from_g09_zmat 2019-03-26 14:26:07 +01:00
Emmanuel Giner
bf63ae8528 added the g09_zmat_to_qp_create.py 2019-03-26 14:03:27 +01:00
Emmanuel Giner
10df488f42 Merge branch 'master' of https://github.com/pfloos/srDFT_G2 2019-03-26 11:33:34 +01:00
6583b8441d VDZ and VTZ 2019-03-26 11:00:25 +01:00
c0668b109b g09 output files 2019-03-26 09:43:37 +01:00
e03d3c15ab g09 output files 2019-03-26 09:43:27 +01:00
b487bbebac RO 2019-03-25 23:26:29 +01:00
Emmanuel Giner
c02c256355 Merge branch 'master' of https://github.com/pfloos/srDFT_G2 2019-03-25 23:24:18 +01:00
Emmanuel Giner
41f262e07d Merge branch 'master' of https://github.com/pfloos/srDFT_G2 2019-03-25 23:19:59 +01:00
fb8af9da5a create_ezfio.sh 2019-03-25 23:18:37 +01:00
Emmanuel Giner
80a8d2b5e4 added papers from Klopper 2019-03-25 23:08:10 +01:00
77785bc060 Merge branch 'master' of github.com:pfloos/srDFT_G2 2019-03-25 22:48:03 +01:00
54ec812690 g09 files 2019-03-25 22:47:41 +01:00
Emmanuel Giner
dae7841d40 Merge branch 'master' of https://github.com/pfloos/srDFT_G2 2019-03-25 22:35:43 +01:00
Emmanuel Giner
5c9993eab9 added README 2019-03-25 22:35:27 +01:00
0ae081b20b g09 input 2019-03-25 22:30:19 +01:00
Emmanuel Giner
4eed464af9 added atoms 2019-03-25 22:17:20 +01:00
Emmanuel Giner
c9621a639f added all z matrix format 2019-03-25 22:12:44 +01:00
Emmanuel Giner
85b0989f17 beginning to enter geometries 2019-03-25 21:35:53 +01:00
Emmanuel Giner
069dd6b554 all Klopper references AE for G2 2019-03-25 21:31:41 +01:00
Emmanuel Giner
0022e17f9d beginning to update dat 2019-03-25 21:29:18 +01:00
Emmanuel Giner
dbaed7b7a6 beginning to update dat 2019-03-25 21:26:39 +01:00
Emmanuel Giner
a75cffe764 beginning to update dat 2019-03-25 21:15:47 +01:00
Emmanuel Giner
01427c87bd updated tex 2019-03-25 20:02:28 +01:00
Emmanuel Giner
2156584d93 updated manuscript 2019-03-25 18:39:39 +01:00
Emmanuel Giner
5876f02a34 valence only complementary functional 2019-03-24 13:13:11 +01:00
Emmanuel Giner
883ead2ba1 new pbe functional 2019-03-24 12:33:32 +01:00
Emmanuel Giner
e48f77e0bf added some data 2019-03-24 11:44:16 +01:00
Emmanuel Giner
47540a1b82 working on complementary functionals 2019-03-24 01:10:51 +01:00
Emmanuel Giner
a93b7b43bb manuscript 2019-03-23 20:36:51 +01:00
Emmanuel Giner
31e2137439 added Makefile 2019-03-23 20:27:26 +01:00
Emmanuel Giner
3a190567af updated data in tabular 2019-03-23 20:27:05 +01:00
07b0411623 refs 2019-03-22 17:21:29 +01:00
ae55ab02a0 Merge branch 'master' of github.com:pfloos/srDFT_G2 2019-03-22 17:20:47 +01:00
0686743820 refs 2019-03-22 17:20:33 +01:00
eginer
6b9efc448b beginning to write 2019-03-22 16:56:42 +01:00
1553a2f306 refs 2019-03-22 15:34:15 +01:00
Emmanuel Giner
6e1c6195e4 Merge branch 'master' of https://github.com/pfloos/srDFT_G2 2019-03-21 22:56:37 +01:00
Emmanuel Giner
644a96a5ee redone the G2_CIPSI_VDZ_PBE_new.dat G2_CIPSI_VDZ_PBE_new_valence.dat 2019-03-21 22:56:26 +01:00
2b96f19e7c graphs 2019-03-21 22:41:40 +01:00
Emmanuel Giner
85e276b741 added data_very_last 2019-03-21 22:26:53 +01:00
eginer
15b4427308 renamed 2019-03-21 18:02:32 +01:00
a22ec1b655 graphs 2019-03-21 17:54:36 +01:00
ab6ba6f427 Merge branch 'master' of github.com:pfloos/srDFT_G2 2019-03-21 17:41:43 +01:00
eginer
ed30db5b81 Merge branch 'master' of https://github.com/pfloos/srDFT_G2 2019-03-21 17:42:17 +01:00
eginer
05ab62d20f added all G2 at CIPSI + RHF basis 2019-03-21 17:42:05 +01:00
c11419b465 graphs 2019-03-21 17:41:29 +01:00
eginer
a358446a5d added G2_HF_VDZ_LDA_valence.dat G2_HF_VDZ_LDA.dat 2019-03-21 17:37:37 +01:00
56b5e69294 graphs 2019-03-21 17:35:21 +01:00
eginer
dc2368a6ae updated Manuscript 2019-03-21 17:29:12 +01:00