[molpro-user] spherical basis function
Takao Kobayashi
tkoba at rc.m-kagaku.co.jp
Wed Aug 4 08:33:52 BST 2004
Dear Molpro-users,
I would like to set 6-31G* basis with a spherical d function on
only one type of atom and 6-31G basis on the other types of atoms.
When I ran with the following input,
basis
default=6-31g
N=6-31g*
end
the d function on N atom was a cartesian type by default.
I did some trials by using SHERICAL command like, for an example,
basis
SPHERICAL
default=6-31g
N=6-31g*
end
I could not succeed.
If it is available, please let me know how to set an additional
spherical d function.
Takao Kobayashi
************************************************************
Dr. Takao Kobayashi
Mitsubishi Chemical Group
Science & Technology Research Center, Inc.
1000 Kamoshida-cho, Aoba-ku, Yokohama 227-8502, Japan
e-mail: tkoba at rc.m-kagaku.co.jp
Tel: (+81) 45-963-3834
Fax: (+81) 45-963-3835
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