[molpro-user] Dump to Molden files

[Peter Knowles]

This error is what you get if you try to get Molden output with a basis 
set that contains g (or higher angular momentum) functions. Molden 
itself does not support such basis sets, and therefore the interface to 
it within Molpro does not either. The error message will be less cryptic 
  in future versions of Molpro.

Peter

Thierry Leininger said the following on 16/03/05 18:33:
> Hi all,
> 
> I got the following error message after the 
> 
> put,molden,cucl2.molden;
> 
> command.
> 
> ==============================================================
> Dump information in style MOLDEN to cucl2.molden
> 
>  Molecular orbitals read from record     2100.2  Type=RHF/CANONICAL (state 
> 1.1)
>  Occupation numbers read from record     2100.2  Type=RHF/RHF (state 1.1)
>  Orbital energies read from record       2100.2  Type=RHF/CANONICAL (state 
> 1.1)
>  Redundancy group numbers read from rec  2100.2  Type=RHF/RHF (state 1.1)
>  programming error in molden interface
>  molden_ao, iao           174          189          189
> ===============================================================
> 
> 
> Any idea in what is going on.
> 
> Thank you.
> 
> Thierry
> 
> 

-- 
Prof. Peter J. Knowles
School of Chemistry, Cardiff University, Main Building, Park Place, 
Cardiff CF10 3AT, UK
Telephone: +44 29208 79182 Fax: +44 2920874030
Email KnowlesPJ at Cardiff.ac.uk  WWW 
http://www.cardiff.ac.uk/chemy/staff/knowles.html