[molpro-user] OPTG with UHF
wielgus at mml.ch.pwr.wroc.pl
Mon Dec 18 15:11:02 GMT 2006
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
How can I fix this?
The input file is quite simple:
Stuttgart's ECP for Pr
cc-pVTZ for C..
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