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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0686743820
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refs
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2019-03-22 17:20:33 +01:00 |
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eginer
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6b9efc448b
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beginning to write
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2019-03-22 16:56:42 +01:00 |
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1553a2f306
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refs
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2019-03-22 15:34:15 +01:00 |
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Emmanuel Giner
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6e1c6195e4
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Merge branch 'master' of https://github.com/pfloos/srDFT_G2
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2019-03-21 22:56:37 +01:00 |
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Emmanuel Giner
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644a96a5ee
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redone the G2_CIPSI_VDZ_PBE_new.dat G2_CIPSI_VDZ_PBE_new_valence.dat
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2019-03-21 22:56:26 +01:00 |
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2b96f19e7c
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graphs
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2019-03-21 22:41:40 +01:00 |
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Emmanuel Giner
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85e276b741
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added data_very_last
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2019-03-21 22:26:53 +01:00 |
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eginer
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15b4427308
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renamed
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2019-03-21 18:02:32 +01:00 |
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a22ec1b655
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graphs
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2019-03-21 17:54:36 +01:00 |
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ab6ba6f427
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Merge branch 'master' of github.com:pfloos/srDFT_G2
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2019-03-21 17:41:43 +01:00 |
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eginer
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ed30db5b81
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Merge branch 'master' of https://github.com/pfloos/srDFT_G2
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2019-03-21 17:42:17 +01:00 |
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eginer
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05ab62d20f
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added all G2 at CIPSI + RHF basis
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2019-03-21 17:42:05 +01:00 |
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c11419b465
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graphs
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2019-03-21 17:41:29 +01:00 |
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eginer
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a358446a5d
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added G2_HF_VDZ_LDA_valence.dat G2_HF_VDZ_LDA.dat
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2019-03-21 17:37:37 +01:00 |
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56b5e69294
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graphs
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2019-03-21 17:35:21 +01:00 |
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eginer
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dc2368a6ae
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updated Manuscript
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2019-03-21 17:29:12 +01:00 |
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