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1f9a128793
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Added EMSL_local in qp_create..
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2015-01-12 16:59:07 +01:00 |
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8e219949b5
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Documentation in qp_create_ezfio_from_xyz.ml
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2015-01-11 15:31:26 +01:00 |
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2365aeb4da
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save energy in ezfio
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2015-01-06 19:12:17 +01:00 |
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177c6722ac
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Added 6-31g_star basis set
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2014-12-11 01:37:49 +01:00 |
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72eddc47ec
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Elaborated definition of basis name
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2014-11-16 18:05:04 +01:00 |
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34cdca5927
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Alternate basis in qp_create_ezfio_from_xyz
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2014-11-15 11:01:30 +01:00 |
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6716a996cd
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Less EZFIO I/O
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2014-10-30 16:26:31 +01:00 |
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3fd80125e4
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Added lots of mli files for better error messages
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2014-10-26 17:35:39 +01:00 |
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6f745a6e25
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Corrected bugs in ocaml
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2014-10-23 14:42:14 +02:00 |
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161e54ad15
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Working on ocaml input
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2014-10-18 00:10:25 +02:00 |
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6eaadc9b0c
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Update create_ezfio_fom_xyz to add basis set name
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2014-10-09 10:47:08 +02:00 |
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e7b81a11de
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Added qp_print.ml
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2014-10-07 19:33:11 +02:00 |
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0fb8c3b7ae
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xyz to ezfio works
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2014-09-18 17:01:43 +02:00 |
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ad9107ec85
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Working on the basis set in xyz->ezfio
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2014-09-17 23:47:13 +02:00 |
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6955bbe816
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Modifying qp_create_ezfio_from_xyz.ml
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2014-09-17 22:15:39 +02:00 |
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61d54ffbfc
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Added Long_basis in ocaml
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2014-09-17 14:57:28 +02:00 |
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cb509d2d93
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Changing qp_set_mo_class.ml. Not finished yet
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2014-09-16 18:58:42 +02:00 |
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