Commit Graph

86 Commits

Author SHA1 Message Date
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
eginer
f619747256 updated Manuscript 2019-03-21 16:55:21 +01:00
eginer
775facf4e8 updated G2-srDFT.tex 2019-03-21 16:27:59 +01:00
eginer
33f9d9388a added G2_CIPSI_VTZ_pbe_valence.dat G2_CIPSI_VTZ_pbe.dat 2019-03-21 16:20:32 +01:00
eginer
0f8d6f2da5 added G2_CIPSI_VDZ_pbe.dat G2_CIPSI_VDZ_pbe_valence.dat 2019-03-21 16:18:17 +01:00
eginer
3f1f0eaac9 added delta_e.eps 2019-03-19 18:52:57 +01:00
eginer
9ec15fce5a added stuff to plot 2019-03-19 16:10:19 +01:00
Emmanuel Giner
c3d389872a added files to plot on N2 2019-03-19 01:30:34 +01:00
Emmanuel Giner
fc2e8b2e7e modified F2 2019-03-18 23:33:19 +01:00
Emmanuel Giner
304de116ba modified F2 2019-03-18 23:29:47 +01:00
05ba2e8a17 tatable 2019-03-18 15:17:17 +01:00
0aaf7328e3 tatable 2019-03-18 14:54:18 +01:00
b462c377c3 VTZ graph 2019-03-17 09:13:32 +01:00
Emmanuel Giner
cc262e3d48 updated v5z F2 2019-03-17 00:34:12 +01:00
Emmanuel Giner
a3dadc4f7c updated pdf 2019-03-17 00:18:56 +01:00
Emmanuel Giner
3bf2c4d159 added G2_CIPSI_VTZ_PBE_valence.dat 2019-03-17 00:15:52 +01:00
Emmanuel Giner
8efb1e3f73 Merge branch 'master' of https://github.com/pfloos/srDFT_G2 2019-03-17 00:10:49 +01:00
eginer
696f155612 Merge branch 'master' of https://github.com/pfloos/srDFT_G2 2019-03-15 19:01:04 +01:00