Commit Graph

368 Commits

Author SHA1 Message Date
eginer
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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05f0113ccd removed Cheese nan 2019-04-02 13:36:54 +02:00
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25ab254f48 added all vdz vtz vqz for mixed core 2019-04-02 12:34:52 +02:00
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6baaa9a995 added data_CC_vqz_g09 data_HF_vqz data_HF_vqz_g09 data_LDA_vqz data_PBE_vqz 2019-04-02 12:32:12 +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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c293cb38e7 added Big_data/Mixed_core vdz and vtz with proper names and sorting 2019-04-02 11:36:49 +02:00
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d94e8e09b1 updated G09 data 2019-04-02 11:16:28 +02:00
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660c637311 finished table for manuscript 2019-04-02 11:07:57 +02:00
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4a7467cdac Merge branch 'master' of https://github.com/pfloos/srDFT_G2 2019-04-02 10:56:37 +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
eginer
73411105be updated manusript 2019-04-01 14:04:58 +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
874da225c0 Merge branch 'master' of https://github.com/pfloos/srDFT_G2 2019-04-01 09:37:53 +02:00
092bb491c4 O2 and N2 2019-04-01 09:37:36 +02:00
Emmanuel Giner
b056ceadc6 updated atomization energies 2019-03-31 19:10:04 +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
d77728c36e SC At VQZ 2019-03-29 20:00:57 +01:00
dc2255d730 Merge branch 'master' of https://github.com/pfloos/srDFT_G2 2019-03-29 16:38:10 +01:00
88fb89e88b LC At VQZ 2019-03-29 16:37:51 +01:00
eginer
981def21a3 added extrapolated data and reorganized tab 2019-03-29 13:38:44 +01:00
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1a6c3d03bf added Large_core/vtz 2019-03-28 16:46:23 +01:00
eginer
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
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a68c74e228 added Large core CC+DFT stuffs 2019-03-28 15:10:08 +01:00
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429b6f404d re-added Large_core 2019-03-28 15:06:14 +01:00
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