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 |
|
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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|
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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 |
|
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 |
|
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 |
|
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 |
|
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 |
|
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 |
|
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 |
|
Emmanuel Giner
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173b8bf3dc
|
added Inputs_G1
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2019-03-26 15:03:58 +01:00 |
|
Emmanuel Giner
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eb45ea6c9a
|
added Inputs_G1
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2019-03-26 15:02:24 +01:00 |
|
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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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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|
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b487bbebac
|
RO
|
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
|
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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|
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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
|
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 |
|
Emmanuel Giner
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dae7841d40
|
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
|
2019-03-25 22:35:27 +01:00 |
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|
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0ae081b20b
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g09 input
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2019-03-25 22:30:19 +01:00 |
|
Emmanuel Giner
|
4eed464af9
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added atoms
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2019-03-25 22:17:20 +01:00 |
|
Emmanuel Giner
|
c9621a639f
|
added all z matrix format
|
2019-03-25 22:12:44 +01:00 |
|
Emmanuel Giner
|
85b0989f17
|
beginning to enter geometries
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2019-03-25 21:35:53 +01:00 |
|
Emmanuel Giner
|
069dd6b554
|
all Klopper references AE for G2
|
2019-03-25 21:31:41 +01:00 |
|
Emmanuel Giner
|
0022e17f9d
|
beginning to update dat
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2019-03-25 21:29:18 +01:00 |
|
Emmanuel Giner
|
dbaed7b7a6
|
beginning to update dat
|
2019-03-25 21:26:39 +01:00 |
|
Emmanuel Giner
|
a75cffe764
|
beginning to update dat
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2019-03-25 21:15:47 +01:00 |
|
