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7d9d9f86cf
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RSDFT
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2019-04-12 14:12:02 +02:00 |
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ee6a62a5d4
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RSDFT
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2019-04-12 13:56:33 +02:00 |
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b3406fe888
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Ec
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2019-04-12 13:03:43 +02:00 |
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de11198b1d
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valence OK
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2019-04-12 12:31:47 +02:00 |
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8297f46b68
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valence OK
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2019-04-12 10:28:00 +02:00 |
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009e5f0e67
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up to RSDFT
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2019-04-12 09:47:09 +02:00 |
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de92f8ea5a
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up to RSDFT
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2019-04-12 09:44:04 +02:00 |
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fc88583c47
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notations alsmost OK
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2019-04-11 22:59:03 +02:00 |
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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 |
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Emmanuel Giner
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950e19d034
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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
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2019-04-09 18:28:30 +02:00 |
|
eginer
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fef0ef4f02
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update
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2019-04-09 18:25:54 +02:00 |
|
eginer
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61deb2d99e
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updated manuscript
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2019-04-09 17:39:59 +02:00 |
|
eginer
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71c7607f9c
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updated data
|
2019-04-09 14:51:49 +02:00 |
|
Emmanuel Giner
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63c4575dbc
|
updated manuscript
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2019-04-09 12:37:17 +02:00 |
|
Emmanuel Giner
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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
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fffb4a47fd
|
working on the manuscript
|
2019-04-09 00:14:26 +02:00 |
|
eginer
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0f07bcf3ce
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updated manuscript
|
2019-04-08 17:23:47 +02:00 |
|
eginer
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0a99d5a3da
|
updated manuscript
|
2019-04-08 16:13:47 +02:00 |
|
Emmanuel Giner
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a4f89808bb
|
working on the manuscript
|
2019-04-08 12:13:44 +02:00 |
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45aaef12e4
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abstract
|
2019-04-07 23:22:32 +02:00 |
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d500416690
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1st cleanup of results done
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2019-04-07 21:36:12 +02:00 |
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aec2656ac8
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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
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Starting modifying results
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2019-04-06 23:14:11 +02:00 |
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56adf9ddb6
|
Theory OK for T2
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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 |
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7d46a0e403
|
T2 almost happy
|
2019-04-06 15:42:33 +02:00 |
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bfa23f48da
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theory
|
2019-04-06 15:10:49 +02:00 |
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eeccf20717
|
theory
|
2019-04-06 14:41:48 +02:00 |
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4b7d5b035b
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theory
|
2019-04-06 12:13:33 +02:00 |
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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 |
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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
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2019-04-05 15:47:59 +02:00 |
|
eginer
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26889d5691
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pouet
|
2019-04-05 15:47:55 +02:00 |
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64b9f3ae10
|
getting there
|
2019-04-05 15:34:11 +02:00 |
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e142c34d2c
|
getting there
|
2019-04-05 15:23:07 +02:00 |
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6d60670292
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getting there
|
2019-04-05 14:18:33 +02:00 |
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1a978d60a0
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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
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2019-04-05 12:21:58 +02:00 |
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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 |
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d99dac8be8
|
Bread on the board
|
2019-04-05 00:11:34 +02:00 |
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8db9a5f54d
|
Done with valence
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2019-04-04 23:19:00 +02:00 |
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50b0f82a34
|
Done with effective operator
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2019-04-04 22:39:40 +02:00 |
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d6399f5dde
|
work in progress
|
2019-04-04 21:57:12 +02:00 |
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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 |
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de40e4c6cf
|
work in progress
|
2019-04-04 17:59:12 +02:00 |
|
eginer
|
dfa28a56f2
|
modifed manuscript
|
2019-04-04 16:47:03 +02:00 |
|
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4fe079b2c2
|
First page done
|
2019-04-04 16:39:02 +02:00 |
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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 |
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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 |
|
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|
96a6f4b625
|
SI
|
2019-04-04 13:43:22 +02:00 |
|
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ae3688f71d
|
Intro 1st shot
|
2019-04-03 22:57:09 +02:00 |
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10e74cf734
|
Intro 1st shot
|
2019-04-03 22:55:36 +02:00 |
|
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|
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
|
94de9393e0
|
added Li2.out BeH.out LiH.out Na2.out for mixed core in vqz
|
2019-04-02 12:28:53 +02:00 |
|
eginer
|
660c637311
|
finished table for manuscript
|
2019-04-02 11:07:57 +02:00 |
|
eginer
|
73411105be
|
updated manusript
|
2019-04-01 14:04:58 +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 |
|
eginer
|
694a342953
|
added G2-srDFT.bib
|
2019-03-28 15:14:31 +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 |
|
