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1f3c11517e
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work in progress
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2019-04-04 21:53:32 +02:00 |
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eginer
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1c038ae2d4
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Merge branch 'master' of https://github.com/pfloos/srDFT_G2
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2019-04-04 18:08:36 +02:00 |
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eginer
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ea311c4337
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working on the manuscript
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2019-04-04 18:08:21 +02:00 |
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de40e4c6cf
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work in progress
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2019-04-04 17:59:12 +02:00 |
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eginer
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dfa28a56f2
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modifed manuscript
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2019-04-04 16:47:03 +02:00 |
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4fe079b2c2
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First page done
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2019-04-04 16:39:02 +02:00 |
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61047ab3b3
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First page done
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2019-04-04 16:37:29 +02:00 |
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eginer
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f8527ef341
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Merge branch 'master' of https://github.com/pfloos/srDFT_G2
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2019-04-04 16:09:39 +02:00 |
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eginer
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ea6320fac2
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updated table
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2019-04-04 16:09:35 +02:00 |
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1fa30f93af
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SI
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2019-04-04 15:14:31 +02:00 |
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eginer
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d1510cdfe5
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updated bib
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2019-04-04 15:06:30 +02:00 |
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eginer
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3ade4c1bad
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added Ref from Julien
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2019-04-04 15:03:36 +02:00 |
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96a6f4b625
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SI
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2019-04-04 13:43:22 +02:00 |
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ca128a0e6d
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data
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2019-04-04 11:10:45 +02:00 |
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Emmanuel Giner
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931f521816
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added data DFT for avdz avtz
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2019-04-04 09:13:41 +02:00 |
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ae3688f71d
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Intro 1st shot
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2019-04-03 22:57:09 +02:00 |
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10e74cf734
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Intro 1st shot
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2019-04-03 22:55:36 +02:00 |
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033b13935d
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Intro 1st shot
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2019-04-03 22:55:12 +02:00 |
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Emmanuel Giner
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9a7d98c0ec
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updated manuscript
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2019-04-03 17:34:31 +02:00 |
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Emmanuel Giner
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a788cbdf53
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updated manuscript
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2019-04-03 16:05:52 +02:00 |
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Emmanuel Giner
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c05a355335
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pouet
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2019-04-02 18:20:10 +02:00 |
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eginer
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4def99ccba
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updated manuscript
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2019-04-02 16:23:05 +02:00 |
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eginer
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1b5a13dd59
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updated manuscript
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2019-04-02 16:16:54 +02:00 |
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eginer
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e5036cbbfc
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updated
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2019-04-02 14:15:35 +02:00 |
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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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