TURBOMOLE Users Forum

TURBOMOLE Modules => Define => Topic started by: jmmckel on May 16, 2009, 02:53:09 AM

Title: Modifying basis functions
Post by: jmmckel on May 16, 2009, 02:53:09 AM

Hello,

I know how to add new basis fns in the various basen related directories.  I know how to add a new name-tag for a given contraction scheme.  What I would like to do, for example, for several elements is to  create a tag called TZVP' that is the same basis for TZVP for CHNO; know how to do that.  What I now wish to do for S and Cl is create a TZVP' that is TZVP supplemented by an f function.

Thanks!

John McKelvey

Title: Re: Modifying basis functions
Post by: andreas on May 22, 2009, 01:06:23 PM

Hi John,

would the following suggestion help:

insert (e.g. in the file basen/s) the lines
*
s TZVP'
*
-> s TZV
-> s P
-> s my_special_f
*
s my_special_f
  1 f
   0.5   1.0
*
or whatever exponent you like; "my_special_f" might not be a proper label, but I hope the idea is clear.

Best,

 Andreas