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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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e3dced28a5
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CCSD(T)
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2019-03-27 11:25:55 +01:00 |
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Emmanuel Giner
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060f56007a
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sorted data_HF
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2019-03-27 11:09:04 +01:00 |
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Emmanuel Giner
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b6c7fc0e52
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added all new fresh clean data with the QP for G2 Klopper
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2019-03-27 10:56:27 +01:00 |
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Emmanuel Giner
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0ce2095e08
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changed format in atoms
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2019-03-26 20:25:40 +01:00 |
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Emmanuel Giner
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19b869367c
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changed format in atoms
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2019-03-26 20:25:34 +01:00 |
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Emmanuel Giner
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d507faf73b
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updated Inputs_G1
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2019-03-26 20:24:09 +01:00 |
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Emmanuel Giner
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9a167b76d8
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updated list_atoms
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2019-03-26 16:11:07 +01:00 |
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Emmanuel Giner
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52efebac9a
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updated Input_G1
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2019-03-26 16:09:05 +01:00 |
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Emmanuel Giner
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79c18f2ab0
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updated Input_G1
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2019-03-26 16:07:00 +01:00 |
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Emmanuel Giner
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0656d97177
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updated Input_G1
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2019-03-26 15:58:26 +01:00 |
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Emmanuel Giner
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173b8bf3dc
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added Inputs_G1
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2019-03-26 15:03:58 +01:00 |
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Emmanuel Giner
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eb45ea6c9a
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added Inputs_G1
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2019-03-26 15:02:24 +01:00 |
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Emmanuel Giner
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4df2a3942f
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updated qp_create_ezfio_from_g09_zmat
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2019-03-26 14:26:07 +01:00 |
|
Emmanuel Giner
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bf63ae8528
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added the g09_zmat_to_qp_create.py
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2019-03-26 14:03:27 +01:00 |
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