[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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