eginer
|
1c038ae2d4
|
Merge branch 'master' of https://github.com/pfloos/srDFT_G2
|
2019-04-04 18:08:36 +02:00 |
|
eginer
|
ea311c4337
|
working on the manuscript
|
2019-04-04 18:08:21 +02:00 |
|
|
|
de40e4c6cf
|
work in progress
|
2019-04-04 17:59:12 +02:00 |
|
eginer
|
dfa28a56f2
|
modifed manuscript
|
2019-04-04 16:47:03 +02:00 |
|
|
|
4fe079b2c2
|
First page done
|
2019-04-04 16:39:02 +02:00 |
|
|
|
61047ab3b3
|
First page done
|
2019-04-04 16:37:29 +02:00 |
|
eginer
|
f8527ef341
|
Merge branch 'master' of https://github.com/pfloos/srDFT_G2
|
2019-04-04 16:09:39 +02:00 |
|
eginer
|
ea6320fac2
|
updated table
|
2019-04-04 16:09:35 +02:00 |
|
|
|
1fa30f93af
|
SI
|
2019-04-04 15:14:31 +02:00 |
|
eginer
|
d1510cdfe5
|
updated bib
|
2019-04-04 15:06:30 +02:00 |
|
eginer
|
3ade4c1bad
|
added Ref from Julien
|
2019-04-04 15:03:36 +02:00 |
|
|
|
96a6f4b625
|
SI
|
2019-04-04 13:43:22 +02:00 |
|
|
|
ca128a0e6d
|
data
|
2019-04-04 11:10:45 +02:00 |
|
Emmanuel Giner
|
931f521816
|
added data DFT for avdz avtz
|
2019-04-04 09:13:41 +02:00 |
|
|
|
ae3688f71d
|
Intro 1st shot
|
2019-04-03 22:57:09 +02:00 |
|
|
|
10e74cf734
|
Intro 1st shot
|
2019-04-03 22:55:36 +02:00 |
|
|
|
033b13935d
|
Intro 1st shot
|
2019-04-03 22:55:12 +02:00 |
|
Emmanuel Giner
|
9a7d98c0ec
|
updated manuscript
|
2019-04-03 17:34:31 +02:00 |
|
Emmanuel Giner
|
a788cbdf53
|
updated manuscript
|
2019-04-03 16:05:52 +02:00 |
|
Emmanuel Giner
|
c05a355335
|
pouet
|
2019-04-02 18:20:10 +02:00 |
|
eginer
|
4def99ccba
|
updated manuscript
|
2019-04-02 16:23:05 +02:00 |
|
eginer
|
1b5a13dd59
|
updated manuscript
|
2019-04-02 16:16:54 +02:00 |
|
eginer
|
e5036cbbfc
|
updated
|
2019-04-02 14:15:35 +02:00 |
|
eginer
|
05f0113ccd
|
removed Cheese nan
|
2019-04-02 13:36:54 +02:00 |
|
eginer
|
25ab254f48
|
added all vdz vtz vqz for mixed core
|
2019-04-02 12:34:52 +02:00 |
|
eginer
|
6baaa9a995
|
added data_CC_vqz_g09 data_HF_vqz data_HF_vqz_g09 data_LDA_vqz data_PBE_vqz
|
2019-04-02 12:32:12 +02:00 |
|
eginer
|
94de9393e0
|
added Li2.out BeH.out LiH.out Na2.out for mixed core in vqz
|
2019-04-02 12:28:53 +02:00 |
|
eginer
|
c293cb38e7
|
added Big_data/Mixed_core vdz and vtz with proper names and sorting
|
2019-04-02 11:36:49 +02:00 |
|
eginer
|
d94e8e09b1
|
updated G09 data
|
2019-04-02 11:16:28 +02:00 |
|
eginer
|
660c637311
|
finished table for manuscript
|
2019-04-02 11:07:57 +02:00 |
|
eginer
|
4a7467cdac
|
Merge branch 'master' of https://github.com/pfloos/srDFT_G2
|
2019-04-02 10:56:37 +02:00 |
|
|
|
78025c4826
|
vqz
|
2019-04-02 09:22:30 +02:00 |
|
|
|
13831505c6
|
diatomics
|
2019-04-01 22:37:17 +02:00 |
|
|
|
0df01ae137
|
C2
|
2019-04-01 22:35:49 +02:00 |
|
|
|
dacf1b8d7e
|
G09/Small_core/Molecules
|
2019-04-01 14:54:35 +02:00 |
|
|
|
9e5e13ae0d
|
G09/Small_core/Atoms
|
2019-04-01 14:51:46 +02:00 |
|
|
|
e1939a3897
|
G09/Large_core/Atoms/v5z
|
2019-04-01 14:49:14 +02:00 |
|
|
|
0dbdc032c1
|
N2 and O2
|
2019-04-01 14:47:40 +02:00 |
|
eginer
|
73411105be
|
updated manusript
|
2019-04-01 14:04:58 +02:00 |
|
|
|
12a2384d5c
|
v5z
|
2019-04-01 13:38:24 +02:00 |
|
|
|
2f9f38a7d5
|
atoms
|
2019-04-01 13:29:55 +02:00 |
|
|
|
376a7d1e9b
|
Mixed core
|
2019-04-01 12:09:35 +02:00 |
|
Emmanuel Giner
|
7c18cfb653
|
updated manuscript
|
2019-04-01 11:49:21 +02:00 |
|
Emmanuel Giner
|
b75a64e6ea
|
added get_cc.sh
|
2019-04-01 11:25:54 +02:00 |
|
|
|
de88456a86
|
LC VQZ G2
|
2019-04-01 09:40:22 +02:00 |
|
|
|
874da225c0
|
Merge branch 'master' of https://github.com/pfloos/srDFT_G2
|
2019-04-01 09:37:53 +02:00 |
|
|
|
092bb491c4
|
O2 and N2
|
2019-04-01 09:37:36 +02:00 |
|
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 |
|
