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9b57a2fff9
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notations alsmost OK
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2019-04-11 22:32:00 +02:00 |
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380d05082e
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still working on the notations
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2019-04-11 21:32:45 +02:00 |
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308830cf20
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still working on the notations
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2019-04-11 21:30:23 +02:00 |
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d4f80c67c9
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Major change of notations
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2019-04-11 21:11:57 +02:00 |
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eginer
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3ba710fd4e
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minor modif in tex
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2019-04-11 18:02:40 +02:00 |
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f5c820a402
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Major change of notations
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2019-04-11 16:48:24 +02:00 |
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a31bf45633
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intro
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2019-04-11 15:16:01 +02:00 |
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0f8e0595db
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abstract
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2019-04-11 14:05:06 +02:00 |
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Emmanuel Giner
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afc543ca6a
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updated manuscript
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2019-04-11 13:33:14 +02:00 |
|
Emmanuel Giner
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950e19d034
|
updated manuscript
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2019-04-10 23:42:46 +02:00 |
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7728f43677
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More corrections and more results
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2019-04-10 11:40:42 +02:00 |
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2324940172
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Update results
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2019-04-10 11:17:50 +02:00 |
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9667910515
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Merge branch 'master' of https://github.com/pfloos/srDFT_G2
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2019-04-09 18:28:41 +02:00 |
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f0a0c9c4c6
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small changes
|
2019-04-09 18:28:30 +02:00 |
|
eginer
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fef0ef4f02
|
update
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2019-04-09 18:25:54 +02:00 |
|
eginer
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61deb2d99e
|
updated manuscript
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2019-04-09 17:39:59 +02:00 |
|
eginer
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71c7607f9c
|
updated data
|
2019-04-09 14:51:49 +02:00 |
|
Emmanuel Giner
|
63c4575dbc
|
updated manuscript
|
2019-04-09 12:37:17 +02:00 |
|
Emmanuel Giner
|
1d7626bed0
|
modified manuscript
|
2019-04-09 12:15:57 +02:00 |
|
Emmanuel Giner
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bc3956a69f
|
added the +infty condition on n2
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2019-04-09 00:31:29 +02:00 |
|
Emmanuel Giner
|
fffb4a47fd
|
working on the manuscript
|
2019-04-09 00:14:26 +02:00 |
|
eginer
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0f07bcf3ce
|
updated manuscript
|
2019-04-08 17:23:47 +02:00 |
|
eginer
|
0a99d5a3da
|
updated manuscript
|
2019-04-08 16:13:47 +02:00 |
|
Emmanuel Giner
|
a4f89808bb
|
working on the manuscript
|
2019-04-08 12:13:44 +02:00 |
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|
45aaef12e4
|
abstract
|
2019-04-07 23:22:32 +02:00 |
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d500416690
|
1st cleanup of results done
|
2019-04-07 21:36:12 +02:00 |
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aec2656ac8
|
More refs
|
2019-04-07 15:01:05 +02:00 |
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6910fd8408
|
adding references
|
2019-04-07 14:41:14 +02:00 |
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0490f035c8
|
2 extra comments
|
2019-04-07 14:05:34 +02:00 |
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|
7fd4b7a0e0
|
Starting modifying results
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2019-04-06 23:14:11 +02:00 |
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|
56adf9ddb6
|
Theory OK for T2
|
2019-04-06 21:38:53 +02:00 |
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|
035148a3a9
|
Theory OK for T2
|
2019-04-06 21:32:29 +02:00 |
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|
b294c14818
|
refs
|
2019-04-06 20:25:34 +02:00 |
|
Emmanuel Giner
|
c6b2f2cb76
|
comments
|
2019-04-06 16:40:57 +02:00 |
|
|
7d46a0e403
|
T2 almost happy
|
2019-04-06 15:42:33 +02:00 |
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|
bfa23f48da
|
theory
|
2019-04-06 15:10:49 +02:00 |
|
|
eeccf20717
|
theory
|
2019-04-06 14:41:48 +02:00 |
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|
4b7d5b035b
|
theory
|
2019-04-06 12:13:33 +02:00 |
|
|
b4bea9bb87
|
theory
|
2019-04-06 11:47:48 +02:00 |
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|
99deb35b7c
|
Tables and Figs OK
|
2019-04-06 00:40:28 +02:00 |
|
|
a56c43cc92
|
commit b4 erase table
|
2019-04-06 00:21:18 +02:00 |
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b3e7ff3b6b
|
results
|
2019-04-05 23:58:59 +02:00 |
|
eginer
|
61a118bc11
|
Merge branch 'master' of https://github.com/pfloos/srDFT_G2
|
2019-04-05 15:47:59 +02:00 |
|
eginer
|
26889d5691
|
pouet
|
2019-04-05 15:47:55 +02:00 |
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|
64b9f3ae10
|
getting there
|
2019-04-05 15:34:11 +02:00 |
|
|
e142c34d2c
|
getting there
|
2019-04-05 15:23:07 +02:00 |
|
|
6d60670292
|
getting there
|
2019-04-05 14:18:33 +02:00 |
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1a978d60a0
|
LDA and PBE
|
2019-04-05 14:01:17 +02:00 |
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f0eec872ca
|
Merge branch 'master' of https://github.com/pfloos/srDFT_G2
|
2019-04-05 12:21:58 +02:00 |
|
|
412fab2084
|
Bread on the board
|
2019-04-05 12:21:37 +02:00 |
|
Emmanuel Giner
|
2b679ac766
|
updated tab for C2
|
2019-04-05 11:52:27 +02:00 |
|
|
d99dac8be8
|
Bread on the board
|
2019-04-05 00:11:34 +02:00 |
|
|
8db9a5f54d
|
Done with valence
|
2019-04-04 23:19:00 +02:00 |
|
|
50b0f82a34
|
Done with effective operator
|
2019-04-04 22:39:40 +02:00 |
|
|
d6399f5dde
|
work in progress
|
2019-04-04 21:57:12 +02:00 |
|
|
1f3c11517e
|
work in progress
|
2019-04-04 21:53:32 +02:00 |
|
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
|
ea6320fac2
|
updated table
|
2019-04-04 16:09:35 +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 |
|
|
ae3688f71d
|
Intro 1st shot
|
2019-04-03 22:57:09 +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
|
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 |
|
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 |
|
eginer
|
981def21a3
|
added extrapolated data and reorganized tab
|
2019-03-29 13:38:44 +01:00 |
|
eginer
|
bfffa331cb
|
entered data for N2 at CCSD(T) level for vdz and vtz
|
2019-03-28 16:45:38 +01:00 |
|
Emmanuel Giner
|
8179533cec
|
updated manuscript
|
2019-03-28 11:46:02 +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
|
bf63ae8528
|
added the g09_zmat_to_qp_create.py
|
2019-03-26 14:03:27 +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
|
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
|
3a190567af
|
updated data in tabular
|
2019-03-23 20:27:05 +01:00 |
|
eginer
|
6b9efc448b
|
beginning to write
|
2019-03-22 16:56:42 +01:00 |
|
eginer
|
dc2368a6ae
|
updated Manuscript
|
2019-03-21 17:29:12 +01:00 |
|
eginer
|
f619747256
|
updated Manuscript
|
2019-03-21 16:55:21 +01:00 |
|
eginer
|
775facf4e8
|
updated G2-srDFT.tex
|
2019-03-21 16:27:59 +01:00 |
|
eginer
|
0f8d6f2da5
|
added G2_CIPSI_VDZ_pbe.dat G2_CIPSI_VDZ_pbe_valence.dat
|
2019-03-21 16:18:17 +01:00 |
|
Emmanuel Giner
|
fc2e8b2e7e
|
modified F2
|
2019-03-18 23:33:19 +01:00 |
|
Emmanuel Giner
|
304de116ba
|
modified F2
|
2019-03-18 23:29:47 +01:00 |
|
|
05ba2e8a17
|
tatable
|
2019-03-18 15:17:17 +01:00 |
|
|
0aaf7328e3
|
tatable
|
2019-03-18 14:54:18 +01:00 |
|
Emmanuel Giner
|
cc262e3d48
|
updated v5z F2
|
2019-03-17 00:34:12 +01:00 |
|
Emmanuel Giner
|
8efb1e3f73
|
Merge branch 'master' of https://github.com/pfloos/srDFT_G2
|
2019-03-17 00:10:49 +01:00 |
|
eginer
|
a2962ed550
|
F2 of until VQZ
|
2019-03-15 19:00:53 +01:00 |
|
eginer
|
785556ed33
|
added G2_CIPSI_VDZ_PBE_valence.dat
|
2019-03-15 16:30:46 +01:00 |
|