Commit Graph

196 Commits

Author SHA1 Message Date
d500416690 1st cleanup of results done 2019-04-07 21:36:12 +02:00
aec2656ac8 More refs 2019-04-07 15:01:05 +02:00
6910fd8408 adding references 2019-04-07 14:41:14 +02:00
0490f035c8 2 extra comments 2019-04-07 14:05:34 +02:00
7fd4b7a0e0 Starting modifying results 2019-04-06 23:14:11 +02:00
56adf9ddb6 Theory OK for T2 2019-04-06 21:38:53 +02:00
035148a3a9 Theory OK for T2 2019-04-06 21:32:29 +02:00
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
bfa23f48da theory 2019-04-06 15:10:49 +02:00
eeccf20717 theory 2019-04-06 14:41:48 +02:00
4b7d5b035b theory 2019-04-06 12:13:33 +02:00
b4bea9bb87 theory 2019-04-06 11:47:48 +02:00
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
b3e7ff3b6b results 2019-04-05 23:58:59 +02:00
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61a118bc11 Merge branch 'master' of https://github.com/pfloos/srDFT_G2 2019-04-05 15:47:59 +02:00
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26889d5691 pouet 2019-04-05 15:47:55 +02:00
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
1a978d60a0 LDA and PBE 2019-04-05 14:01:17 +02:00
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
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1c038ae2d4 Merge branch 'master' of https://github.com/pfloos/srDFT_G2 2019-04-04 18:08:36 +02:00
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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
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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
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f8527ef341 Merge branch 'master' of https://github.com/pfloos/srDFT_G2 2019-04-04 16:09:39 +02:00
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ea6320fac2 updated table 2019-04-04 16:09:35 +02:00
1fa30f93af SI 2019-04-04 15:14:31 +02:00
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d1510cdfe5 updated bib 2019-04-04 15:06:30 +02:00
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3ade4c1bad added Ref from Julien 2019-04-04 15:03:36 +02:00
96a6f4b625 SI 2019-04-04 13:43:22 +02:00
ae3688f71d Intro 1st shot 2019-04-03 22:57:09 +02:00
10e74cf734 Intro 1st shot 2019-04-03 22:55:36 +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
c05a355335 pouet 2019-04-02 18:20:10 +02:00
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4def99ccba updated manuscript 2019-04-02 16:23:05 +02:00
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1b5a13dd59 updated manuscript 2019-04-02 16:16:54 +02:00
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e5036cbbfc updated 2019-04-02 14:15:35 +02:00
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94de9393e0 added Li2.out BeH.out LiH.out Na2.out for mixed core in vqz 2019-04-02 12:28:53 +02:00
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660c637311 finished table for manuscript 2019-04-02 11:07:57 +02:00
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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
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981def21a3 added extrapolated data and reorganized tab 2019-03-29 13:38:44 +01:00
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bfffa331cb entered data for N2 at CCSD(T) level for vdz and vtz 2019-03-28 16:45:38 +01:00
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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
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
31e2137439 added Makefile 2019-03-23 20:27:26 +01:00
Emmanuel Giner
3a190567af updated data in tabular 2019-03-23 20:27:05 +01:00
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6b9efc448b beginning to write 2019-03-22 16:56:42 +01:00
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dc2368a6ae updated Manuscript 2019-03-21 17:29:12 +01:00
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f619747256 updated Manuscript 2019-03-21 16:55:21 +01:00
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775facf4e8 updated G2-srDFT.tex 2019-03-21 16:27:59 +01:00
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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
a3dadc4f7c updated pdf 2019-03-17 00:18:56 +01:00
Emmanuel Giner
8efb1e3f73 Merge branch 'master' of https://github.com/pfloos/srDFT_G2 2019-03-17 00:10:49 +01:00
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a2962ed550 F2 of until VQZ 2019-03-15 19:00:53 +01:00
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785556ed33 added G2_CIPSI_VDZ_PBE_valence.dat 2019-03-15 16:30:46 +01:00
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a491ffb731 modified manuscript 2019-03-15 15:54:09 +01:00
Emmanuel Giner
6a8a4a4a72 corrected PBE for C2 2019-03-15 10:52:00 +01:00
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49bf9b0e88 data_HF_PBE_VTZ is OK 2019-03-13 17:34:44 +01:00
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c9be3e2cec added G2_CIPSI_VDZ_PBE.dat G2_CIPSI_VDZ_PBE_valence.dat 2019-03-06 17:18:56 +01:00
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38ec202be1 data with no bugs :) 2019-03-01 18:44:19 +01:00
Emmanuel Giner
e904673df2 added tab for C2 2019-02-28 13:00:33 +01:00
Pierre-Francois Loos
813602bcf6 Initial commit 2018-12-04 15:15:01 +01:00