[molpro-user] OPTG with UHF

[Pawel Wielgus]

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