eginer
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dfec2ba4ce
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added extrap*
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2019-04-10 10:33:01 +02:00 |
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e778fdefc5
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atoms v5z
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2019-04-09 20:07:59 +02:00 |
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eginer
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ec804c2491
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updated large core
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2019-04-09 16:33:52 +02:00 |
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eginer
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71c7607f9c
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updated data
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2019-04-09 14:51:49 +02:00 |
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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
|
atoms
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2019-04-01 13:29:55 +02:00 |
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376a7d1e9b
|
Mixed core
|
2019-04-01 12:09:35 +02:00 |
|
Emmanuel Giner
|
7c18cfb653
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updated manuscript
|
2019-04-01 11:49:21 +02:00 |
|
Emmanuel Giner
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b75a64e6ea
|
added get_cc.sh
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2019-04-01 11:25:54 +02:00 |
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de88456a86
|
LC VQZ G2
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2019-04-01 09:40:22 +02:00 |
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092bb491c4
|
O2 and N2
|
2019-04-01 09:37:36 +02:00 |
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d77728c36e
|
SC At VQZ
|
2019-03-29 20:00:57 +01:00 |
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88fb89e88b
|
LC At VQZ
|
2019-03-29 16:37:51 +01:00 |
|
eginer
|
429b6f404d
|
re-added Large_core
|
2019-03-28 15:06:14 +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
|
1ceb42d8bf
|
moved the Large_core data in an other folder
|
2019-03-27 13:39:18 +01:00 |
|
|
|
5715e3de12
|
atoms for small cores
|
2019-03-27 13:22:37 +01:00 |
|
Emmanuel Giner
|
f1e4015e88
|
produced total energies in vdz and vtz for g09
|
2019-03-27 11:46:26 +01:00 |
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|
|
e3dced28a5
|
CCSD(T)
|
2019-03-27 11:25:55 +01:00 |
|
