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 |
|
|
|
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 |
|
