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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: defined as follows:
-b \"cc-pcvdz | H:cc-pvdz | C:6-31g\" -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. 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. Otherwise, the basis set is obtained from the database.