[molpro-user] Molpro-user Digest, Vol 27, Issue 2

Gerald Knizia knizia at theochem.uni-stuttgart.de
Tue Oct 5 09:26:26 BST 2010

On Tuesday 05 October 2010 00:46, lydia wrote:
> I have a question about using MOLDEN to visualize the geomtry and orbitals.
> [...]
> However, when my basis set includes the h function, like ANO-RCC,  it
> shows that "You have requested Molden output, but the basis set
> contains h or higher basis functions. Neither this interface, nor
> Molden itself, supports such a basis set".

If you are really interested only in orbital visualization, you can just use a 
smaller basis set without h or i functions (e.g., by importing just the spdfg 
functions of that ANO-RCC basis). The h and i functions are polarization 
functions and are only really required for energetics in correlated 
calculations. They don't have noticeable contributions to orbitals, and they 
most likely no effect at all in visualization.
Gerald Knizia

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