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

lydia theochemly at gmail.com
Wed Oct 6 00:08:10 BST 2010

Thanks a lot the suggestions from Allouche Abdul-rahman and Gerald Knizia,


On Tue, Oct 5, 2010 at 4:26 AM, Gerald Knizia
<knizia at theochem.uni-stuttgart.de> wrote:
> 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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