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 |
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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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Emmanuel Giner
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10df488f42
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Merge branch 'master' of https://github.com/pfloos/srDFT_G2
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2019-03-26 11:33:34 +01:00 |
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6583b8441d
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VDZ and VTZ
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2019-03-26 11:00:25 +01:00 |
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c0668b109b
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g09 output files
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2019-03-26 09:43:37 +01:00 |
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e03d3c15ab
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g09 output files
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2019-03-26 09:43:27 +01:00 |
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b487bbebac
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RO
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2019-03-25 23:26:29 +01:00 |
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Emmanuel Giner
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c02c256355
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Merge branch 'master' of https://github.com/pfloos/srDFT_G2
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2019-03-25 23:24:18 +01:00 |
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Emmanuel Giner
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41f262e07d
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Merge branch 'master' of https://github.com/pfloos/srDFT_G2
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2019-03-25 23:19:59 +01:00 |
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fb8af9da5a
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create_ezfio.sh
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2019-03-25 23:18:37 +01:00 |
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Emmanuel Giner
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80a8d2b5e4
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added papers from Klopper
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2019-03-25 23:08:10 +01:00 |
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77785bc060
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Merge branch 'master' of github.com:pfloos/srDFT_G2
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2019-03-25 22:48:03 +01:00 |
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54ec812690
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g09 files
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2019-03-25 22:47:41 +01:00 |
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Emmanuel Giner
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dae7841d40
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Merge branch 'master' of https://github.com/pfloos/srDFT_G2
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2019-03-25 22:35:43 +01:00 |
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Emmanuel Giner
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5c9993eab9
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added README
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2019-03-25 22:35:27 +01:00 |
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0ae081b20b
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g09 input
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2019-03-25 22:30:19 +01:00 |
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Emmanuel Giner
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4eed464af9
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added atoms
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2019-03-25 22:17:20 +01:00 |
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Emmanuel Giner
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c9621a639f
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added all z matrix format
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2019-03-25 22:12:44 +01:00 |
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Emmanuel Giner
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85b0989f17
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beginning to enter geometries
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2019-03-25 21:35:53 +01:00 |
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Emmanuel Giner
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069dd6b554
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all Klopper references AE for G2
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2019-03-25 21:31:41 +01:00 |
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Emmanuel Giner
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0022e17f9d
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beginning to update dat
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2019-03-25 21:29:18 +01:00 |
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Emmanuel Giner
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dbaed7b7a6
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beginning to update dat
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2019-03-25 21:26:39 +01:00 |
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Emmanuel Giner
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a75cffe764
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beginning to update dat
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2019-03-25 21:15:47 +01:00 |
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Emmanuel Giner
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01427c87bd
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updated tex
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2019-03-25 20:02:28 +01:00 |
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Emmanuel Giner
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2156584d93
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updated manuscript
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2019-03-25 18:39:39 +01:00 |
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Emmanuel Giner
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5876f02a34
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valence only complementary functional
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2019-03-24 13:13:11 +01:00 |
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Emmanuel Giner
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883ead2ba1
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new pbe functional
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2019-03-24 12:33:32 +01:00 |
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Emmanuel Giner
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e48f77e0bf
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added some data
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2019-03-24 11:44:16 +01:00 |
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Emmanuel Giner
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47540a1b82
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working on complementary functionals
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2019-03-24 01:10:51 +01:00 |
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Emmanuel Giner
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a93b7b43bb
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manuscript
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2019-03-23 20:36:51 +01:00 |
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Emmanuel Giner
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31e2137439
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added Makefile
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2019-03-23 20:27:26 +01:00 |
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Emmanuel Giner
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3a190567af
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updated data in tabular
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2019-03-23 20:27:05 +01:00 |
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07b0411623
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refs
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2019-03-22 17:21:29 +01:00 |
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ae55ab02a0
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Merge branch 'master' of github.com:pfloos/srDFT_G2
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2019-03-22 17:20:47 +01:00 |
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