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 |
|
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 |
|
