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Introduced 'cc-pvtz | 1,H:sto-3g | 3,O:6-31g'

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Anthony Scemama 2017-04-04 17:36:04 +02:00
parent ea86e8f62b
commit b9bda8dc27
1 changed files with 1 additions and 0 deletions
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ocaml/qp_create_ezfio_from_xyz.ml
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@ -675,6 +675,7 @@ atoms are taken from the same basis set, otherwise specific elements can be
defined as follows:
-b \"cc-pcvdz | H:cc-pvdz | C:6-31g\"
-b \"cc-pvtz | 1,H:sto-3g | 3,H:6-31g\"
If a file with the same name as the basis set exists, this file will be read.
Otherwise, the basis set is obtained from the database.