[molpro-user] OPTG with UHF
kipeters at wsu.edu
Mon Dec 18 17:25:14 GMT 2006
the best way would be to specify an explicit occupation for your UHF
where the comma-delimited input after "occ" and "closed" specify the
numbers of occupied and closed-shell orbitals
in each irrep.
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.
> 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:
> Stuttgart's ECP for Pr
> cc-pVTZ for C..
> Pawel Wielgus
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