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10382daca6
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CVXZ
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2019-04-09 14:00:19 +02:00 |
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b45c5ec16a
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Merge branch 'master' of https://github.com/pfloos/srDFT_G2
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2019-04-05 20:48:47 +02:00 |
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322bb66fe2
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aug
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2019-04-05 20:48:30 +02:00 |
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eginer
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4a514a24c4
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updated
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2019-04-05 16:07:41 +02:00 |
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eginer
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c360944527
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added Big_data/Mixed_core/v5z
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2019-04-05 15:55:13 +02:00 |
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472a688d97
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v5z done
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2019-04-05 14:07:07 +02:00 |
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da7d214ab6
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SiH3
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2019-04-05 10:46:03 +02:00 |
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25322128fa
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v5z
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2019-04-05 09:54:46 +02:00 |
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2d8a5b1ed5
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aug
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2019-04-05 09:54:06 +02:00 |
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869c8899be
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v5z and others
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2019-04-05 09:50:55 +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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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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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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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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d94e8e09b1
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updated G09 data
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2019-04-02 11:16:28 +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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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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092bb491c4
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O2 and N2
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2019-04-01 09:37:36 +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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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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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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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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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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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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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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e3dced28a5
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CCSD(T)
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2019-03-27 11:25:55 +01:00 |
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