[molpro-user] NBO and ECPs

[Ricardo Mata]

Dear Tim,

Could you provide me with the inputs and outputs? At the time I was
writing the code, I implemented the most common ECPs, this has to be
done with the help of a database. It might just be that the ECP
information for your system is missing. I would like to check this. If
this is the case, I can provide a simple update to include the target
ECP.

Best wishes,
Ricardo

On Fri, Apr 24, 2009 at 9:49 AM, Tim Wright <Tim.Wright at nottingham.ac.uk> wrote:
>
> Has anyone tried using ECPs with the NBO program in Molpro2008?  For the
> systems we have tried, we get errors - of two types!
>
>
> The first error gives the message below:
>
> Program * Natural Orbitals         Author:  R. Mata
>
> Molecular orbitals read from record     2100.2  Type=RHF/CANONICAL
> (state 1.1)
>  ? Error
>  ? ECP not implemented
>  ? The problem occurs in select_nmb
>
>
> Even though the nuclear charge suggests the correct ECP *is* picked up
> earlier on.
>
>
> The second error message (for a different system) is:
>
>  ? Error
>  ? Unnable to find core orbitals
>  ? The problem occurs in nbo_core
>
> Any help on this would be appreciated.
>
> Tim Wright
>
> __________________________________________
> Timothy G. Wright
> Professor of Physical and Theoretical Chemistry,
> School of Chemistry,
> University Park,
> University of Nottingham,
> NG7 2RD
> UK
> +44 115 84 67076
> Tim.Wright at nottingham.ac.uk
> www.nottingham.ac.uk/~pczsocar
>
> This message has been checked for viruses but the contents of an attachment
> may still contain software viruses, which could damage your computer system:
> you are advised to perform your own checks. Email communications with the
> University of Nottingham may be monitored as permitted by UK legislation.
>
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user
>