[molpro-user] OPTG with UHF

[Kirk Peterson]

Pawel,

the best way would be to specify an explicit occupation for your UHF  
calculation, e.g.,

uhf;occ,...;closed,....;wf,43,1,3

where the comma-delimited input after "occ" and "closed" specify the  
numbers of occupied and closed-shell orbitals
in each irrep.

regards,

Kirk

On Dec 18, 2006, at 7:11 AM, Pawel Wielgus wrote:

> Dear MOLPRO Users,
>
> I have a problem with preliminary UHF calculations for PrC2 molecule.
> Since I use ECP for this calculation, the atomic density guess is not
> available. As a result the initial SCF jumps between two totaly
> unphysical energies. It doesn't converge before the first opt step.  
> How
> can I improve this behavior?
>
> Finally SCF is converged after the first optimization step, and after
> the second one I get:
>
> "?ERROR IN SCFOCC. CLOSED-SHELL INPUT INCONSISTENT WITH WAVEFUNCTION
> SYMMETRY 1"
>
>
> How can I fix this?
>
> The input file is quite simple:
>
> GEOMETRY={angstrom;
>                    PR;
>                    C1,PR,2.4;
>                    C2,PR,2.4,C1,30.0}
>
> basis={...
> ...
> Stuttgart's ECP for Pr
> cc-pVTZ for C..
> ...
> }
>
> uhf
> wf,43,1,3
> optg
>
> ---
>
>
> Regards
>
> Pawel Wielgus
>
>
>
>
>