[molpro-user] SMILES

[Tsuneo Hirano]

Dear Molpro community,

Thanks to the quick response from Peter Reinhardt, I was able to 
supply external STO basis set for MOLPRO 2010.1.  One of the three 
questions was solved.

However, as his output shows, I also failed to go beyond Hatree Fock method.

MOLPRO remembered the BASIS_SET file name but forgot its location at 
the MP2, ACPF, ... steps.  For example, at the very beginning of the 
MULTI step MOLPRO aborted the job with message:
-----------------------
  ...
  SETTING INTYP          =    SLATER
  SETTING BASIS          =    BASIS_H2

  Cannot find default basis BASIS_H2 for atom H

  Please specify a default basis or define basis sets for all atoms!

  ERROR EXIT
  CURRENT STACK:      MAIN
-----------------------

In addition to this problem (i.e., post-HF calculations), my 2nd 
question how to print out the orbitals still remains unsolved.

Best wishes,
Tsuneo Hirano



At 07:17 11/02/13, you wrote:
>Content-Type: text/plain; charset="utf-8"
>X-MIME-Autoconverted: from 8bit to quoted-printable by 
>shiva.jussieu.fr id p1CMHUfV072998
>
>Dear colleague,
>for using the Slater module with an external basis set you should
>1) write your basisset to a file in your scratch directory (file name
>in upper case), like BASIS_H2 :
>
>          1  1 0   2.0        12
>          1  1 0   1.41421  12
>          1  1 0   1.0        12
>          1  1 0   0.70711  12
>          1  1 0   0.5        12
>          1  2 1   1.07029  12
>          1  2 1   0.75681  12
>          1  2 1   0.535145 12
>          1  3 2   2.5         12  ,
>
>2) specify
>intyp='SLATER'
>SLFILES='H2'
>BASIS='BASIS_H2'
>
>in your input
>
>and 3) run molpro with the "-d your_scratch_directory" option set in
>       order to access correctly your external basis set file. You will
>       see the SMILES intermediate files in your scratch directory.
>
>With this you should be able to run the Hartree-Fock module with Slater
>orbitals.
>
>However, I am not sure how to go beyond Hartree-Fock in the present
>version of Molpro, as apparently the basis set name is used in mp2
>and other correlation modules.
>
>Yours,
>    Peter Reinhardt

************************************************
Tsuneo Hirano
Emeritus Professor of Chemistry, Ochanomizu University

e-mail:  hirano at nccsk.com
************************************************