Commit Graph

38 Commits

Author SHA1 Message Date
10382daca6 CVXZ 2019-04-09 14:00:19 +02:00
b45c5ec16a Merge branch 'master' of https://github.com/pfloos/srDFT_G2 2019-04-05 20:48:47 +02:00
322bb66fe2 aug 2019-04-05 20:48:30 +02:00
eginer
4a514a24c4 updated 2019-04-05 16:07:41 +02:00
eginer
c360944527 added Big_data/Mixed_core/v5z 2019-04-05 15:55:13 +02:00
472a688d97 v5z done 2019-04-05 14:07:07 +02:00
da7d214ab6 SiH3 2019-04-05 10:46:03 +02:00
25322128fa v5z 2019-04-05 09:54:46 +02:00
2d8a5b1ed5 aug 2019-04-05 09:54:06 +02:00
869c8899be v5z and others 2019-04-05 09:50:55 +02:00
ca128a0e6d data 2019-04-04 11:10:45 +02:00
Emmanuel Giner
c05a355335 pouet 2019-04-02 18:20:10 +02:00
eginer
e5036cbbfc updated 2019-04-02 14:15:35 +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
d94e8e09b1 updated G09 data 2019-04-02 11:16:28 +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
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
092bb491c4 O2 and N2 2019-04-01 09:37:36 +02:00
d77728c36e SC At VQZ 2019-03-29 20:00:57 +01:00
88fb89e88b LC At VQZ 2019-03-29 16:37:51 +01:00
eginer
429b6f404d re-added Large_core 2019-03-28 15:06:14 +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
1ceb42d8bf moved the Large_core data in an other folder 2019-03-27 13:39:18 +01:00
5715e3de12 atoms for small cores 2019-03-27 13:22:37 +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