[molpro-user] SMILES

[Peter Reinhardt]

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 wrote:
> Dear Molpro users,
>
> If someone was successful in a post-HF calculation, multi or mrci for
> example, using the SMILES package, could you post the input as an example
> ?
>
> The description in the section 28 SMILES of the manual is not
> informative enough, and no example is given in the testjobs and
> examples directories of the MOLPRO 2010.1 codes.   So I am asking.
>
> I am trying to know how to use the SMILES package in the MOLPRO2010.1
> (patchlevel 14, compiled with -slater option), taking hydrogen
> molecule H_2 as an example.
> My problems are;
> 1) HF is OK with VB1 basis set, but the succeeding MULTI step was aborted.
> 2) Could not print out the HF orbitals by 'gprint,orbital' or
> 'orbprint' directives.
> 3) Could not find the way how to write or feed the externally defined
> STO orbitals in the input.
>     The manual tells the format for the externally defined STO for H could
> be like,
>         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  ,
>    but does not tell how to write these in the input file.   The MOLPRO
> convention,
>         intyp='SLATER'
>         basis = {
>            1  1 0   2.0        12
>            1  1 0   1.41421  12
>            ...
>         }  ,
>    did not work.
>
> Your help will highly be appreciated.
>
> Best wishes,
> Tsuneo Hirano
>
>
> ************************************************
> Tsuneo Hirano
> Emeritus Professor of Chemistry, Ochanomizu University
>
> e-mail:  hirano at nccsk.com
> ************************************************
>
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> Molpro-user at molpro.net
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>


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