eginer
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05f0113ccd
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removed Cheese nan
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2019-04-02 13:36:54 +02:00 |
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eginer
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25ab254f48
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added all vdz vtz vqz for mixed core
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2019-04-02 12:34:52 +02:00 |
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eginer
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6baaa9a995
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added data_CC_vqz_g09 data_HF_vqz data_HF_vqz_g09 data_LDA_vqz data_PBE_vqz
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2019-04-02 12:32:12 +02:00 |
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eginer
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94de9393e0
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added Li2.out BeH.out LiH.out Na2.out for mixed core in vqz
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2019-04-02 12:28:53 +02:00 |
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eginer
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c293cb38e7
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added Big_data/Mixed_core vdz and vtz with proper names and sorting
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2019-04-02 11:36:49 +02:00 |
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eginer
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d94e8e09b1
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updated G09 data
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2019-04-02 11:16:28 +02:00 |
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eginer
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660c637311
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finished table for manuscript
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2019-04-02 11:07:57 +02:00 |
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eginer
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4a7467cdac
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Merge branch 'master' of https://github.com/pfloos/srDFT_G2
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2019-04-02 10:56:37 +02:00 |
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78025c4826
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vqz
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2019-04-02 09:22:30 +02:00 |
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13831505c6
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diatomics
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2019-04-01 22:37:17 +02:00 |
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0df01ae137
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C2
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2019-04-01 22:35:49 +02:00 |
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dacf1b8d7e
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G09/Small_core/Molecules
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2019-04-01 14:54:35 +02:00 |
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9e5e13ae0d
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G09/Small_core/Atoms
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2019-04-01 14:51:46 +02:00 |
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e1939a3897
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G09/Large_core/Atoms/v5z
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2019-04-01 14:49:14 +02:00 |
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0dbdc032c1
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N2 and O2
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2019-04-01 14:47:40 +02:00 |
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eginer
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73411105be
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updated manusript
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2019-04-01 14:04:58 +02:00 |
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12a2384d5c
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v5z
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2019-04-01 13:38:24 +02:00 |
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2f9f38a7d5
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atoms
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2019-04-01 13:29:55 +02:00 |
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376a7d1e9b
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Mixed core
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2019-04-01 12:09:35 +02:00 |
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Emmanuel Giner
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7c18cfb653
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updated manuscript
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2019-04-01 11:49:21 +02:00 |
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Emmanuel Giner
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b75a64e6ea
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added get_cc.sh
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2019-04-01 11:25:54 +02:00 |
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de88456a86
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LC VQZ G2
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2019-04-01 09:40:22 +02:00 |
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874da225c0
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Merge branch 'master' of https://github.com/pfloos/srDFT_G2
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2019-04-01 09:37:53 +02:00 |
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092bb491c4
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O2 and N2
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2019-04-01 09:37:36 +02:00 |
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Emmanuel Giner
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b056ceadc6
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updated atomization energies
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2019-03-31 19:10:04 +02:00 |
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Emmanuel Giner
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98ba6ac4d0
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updated atomization energies
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2019-03-31 19:02:01 +02:00 |
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Emmanuel Giner
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261dad14fd
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updated manuscript
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2019-03-31 17:57:41 +02:00 |
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Emmanuel Giner
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88b5e14eab
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added data vqz
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2019-03-31 17:01:41 +02:00 |
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d77728c36e
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SC At VQZ
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2019-03-29 20:00:57 +01:00 |
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dc2255d730
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Merge branch 'master' of https://github.com/pfloos/srDFT_G2
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2019-03-29 16:38:10 +01:00 |
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88fb89e88b
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LC At VQZ
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2019-03-29 16:37:51 +01:00 |
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eginer
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981def21a3
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added extrapolated data and reorganized tab
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2019-03-29 13:38:44 +01:00 |
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eginer
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1a6c3d03bf
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added Large_core/vtz
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2019-03-28 16:46:23 +01:00 |
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eginer
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bfffa331cb
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entered data for N2 at CCSD(T) level for vdz and vtz
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2019-03-28 16:45:38 +01:00 |
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eginer
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694a342953
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added G2-srDFT.bib
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2019-03-28 15:14:31 +01:00 |
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eginer
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a68c74e228
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added Large core CC+DFT stuffs
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2019-03-28 15:10:08 +01:00 |
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eginer
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429b6f404d
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re-added Large_core
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2019-03-28 15:06:14 +01:00 |
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Emmanuel Giner
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8179533cec
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updated manuscript
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2019-03-28 11:46:02 +01:00 |
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Emmanuel Giner
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433d4b9b43
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added Big_data/Small_core vdz and vtz
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2019-03-28 00:30:26 +01:00 |
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Emmanuel Giner
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99487da7ac
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extracted data for Small core CC/HF G09
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2019-03-28 00:27:01 +01:00 |
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Emmanuel Giner
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afbbf3f1bc
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added Small core data CC
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2019-03-28 00:25:00 +01:00 |
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Emmanuel Giner
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49b3ea461a
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updated table
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2019-03-27 18:06:05 +01:00 |
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Emmanuel Giner
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02be2ba740
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updated Manuscript
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2019-03-27 16:36:44 +01:00 |
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Emmanuel Giner
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1ceb42d8bf
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moved the Large_core data in an other folder
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2019-03-27 13:39:18 +01:00 |
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Emmanuel Giner
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31cfffc5ce
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updated data DFT
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2019-03-27 13:34:19 +01:00 |
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Emmanuel Giner
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87b45b4164
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Merge branch 'master' of https://github.com/pfloos/srDFT_G2
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2019-03-27 13:32:11 +01:00 |
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Emmanuel Giner
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b111f66637
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updated data DFT for SiH2_1A1 and SiH2_3B1
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2019-03-27 13:32:06 +01:00 |
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5715e3de12
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atoms for small cores
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2019-03-27 13:22:37 +01:00 |
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Emmanuel Giner
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8119906469
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added results for CC+DFT
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2019-03-27 12:32:10 +01:00 |
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Emmanuel Giner
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f1e4015e88
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produced total energies in vdz and vtz for g09
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2019-03-27 11:46:26 +01:00 |
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