[molpro-user] SMILES

[Tsuneo Hirano]

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


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Tsuneo Hirano
Emeritus Professor of Chemistry, Ochanomizu University

e-mail:  hirano at nccsk.com
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