Commit Graph

191 Commits

Author SHA1 Message Date
Emmanuel Giner
b056ceadc6 updated atomization energies 2019-03-31 19:10:04 +02:00
Emmanuel Giner
98ba6ac4d0 updated atomization energies 2019-03-31 19:02:01 +02:00
Emmanuel Giner
261dad14fd updated manuscript 2019-03-31 17:57:41 +02:00
Emmanuel Giner
88b5e14eab added data vqz 2019-03-31 17:01:41 +02:00
d77728c36e SC At VQZ 2019-03-29 20:00:57 +01:00
dc2255d730 Merge branch 'master' of https://github.com/pfloos/srDFT_G2 2019-03-29 16:38:10 +01:00
88fb89e88b LC At VQZ 2019-03-29 16:37:51 +01:00
eginer
981def21a3 added extrapolated data and reorganized tab 2019-03-29 13:38:44 +01:00
eginer
1a6c3d03bf added Large_core/vtz 2019-03-28 16:46:23 +01:00
eginer
bfffa331cb entered data for N2 at CCSD(T) level for vdz and vtz 2019-03-28 16:45:38 +01:00
eginer
694a342953 added G2-srDFT.bib 2019-03-28 15:14:31 +01:00
eginer
a68c74e228 added Large core CC+DFT stuffs 2019-03-28 15:10:08 +01:00
eginer
429b6f404d re-added Large_core 2019-03-28 15:06:14 +01:00
Emmanuel Giner
8179533cec updated manuscript 2019-03-28 11:46:02 +01:00
Emmanuel Giner
433d4b9b43 added Big_data/Small_core vdz and vtz 2019-03-28 00:30:26 +01:00
Emmanuel Giner
99487da7ac extracted data for Small core CC/HF G09 2019-03-28 00:27:01 +01:00
Emmanuel Giner
afbbf3f1bc added Small core data CC 2019-03-28 00:25:00 +01:00
Emmanuel Giner
49b3ea461a updated table 2019-03-27 18:06:05 +01:00
Emmanuel Giner
02be2ba740 updated Manuscript 2019-03-27 16:36:44 +01:00
Emmanuel Giner
1ceb42d8bf moved the Large_core data in an other folder 2019-03-27 13:39:18 +01:00
Emmanuel Giner
31cfffc5ce updated data DFT 2019-03-27 13:34:19 +01:00
Emmanuel Giner
87b45b4164 Merge branch 'master' of https://github.com/pfloos/srDFT_G2 2019-03-27 13:32:11 +01:00
Emmanuel Giner
b111f66637 updated data DFT for SiH2_1A1 and SiH2_3B1 2019-03-27 13:32:06 +01:00
5715e3de12 atoms for small cores 2019-03-27 13:22:37 +01:00
Emmanuel Giner
8119906469 added results for CC+DFT 2019-03-27 12:32:10 +01:00
Emmanuel Giner
f1e4015e88 produced total energies in vdz and vtz for g09 2019-03-27 11:46:26 +01:00
e3dced28a5 CCSD(T) 2019-03-27 11:25:55 +01:00
Emmanuel Giner
060f56007a sorted data_HF 2019-03-27 11:09:04 +01:00
Emmanuel Giner
b6c7fc0e52 added all new fresh clean data with the QP for G2 Klopper 2019-03-27 10:56:27 +01:00
Emmanuel Giner
0ce2095e08 changed format in atoms 2019-03-26 20:25:40 +01:00
Emmanuel Giner
19b869367c changed format in atoms 2019-03-26 20:25:34 +01:00
Emmanuel Giner
d507faf73b updated Inputs_G1 2019-03-26 20:24:09 +01:00
Emmanuel Giner
9a167b76d8 updated list_atoms 2019-03-26 16:11:07 +01:00
Emmanuel Giner
52efebac9a updated Input_G1 2019-03-26 16:09:05 +01:00
Emmanuel Giner
79c18f2ab0 updated Input_G1 2019-03-26 16:07:00 +01:00
Emmanuel Giner
0656d97177 updated Input_G1 2019-03-26 15:58:26 +01:00
Emmanuel Giner
173b8bf3dc added Inputs_G1 2019-03-26 15:03:58 +01:00
Emmanuel Giner
eb45ea6c9a added Inputs_G1 2019-03-26 15:02:24 +01:00
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