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 |
|
|
|
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 |
|
