turning off symmetry

Nick Wilson N.Wilson at bham.ac.uk
Fri Aug 8 09:32:58 BST 2003

If you delete the comma from the end of the line
then it should work,
Best wishes,
Nick Wilson

Qadir K. Timerghazin wrote:
> Hi all,
> I am trying to do numerical frequency calculation with CASPT2 for a
> symmetric molecule, so I need to turn symmetry off.
> But strangely enough, "NOSYM" option does not work: the following
> input
> "geometry={,
> C,0,0.6729491965,-1.8215930149,0.0000000000;
> C,0,-0.6729491965,-1.8215930149,0.0000000000;
> etc."
> gives me
> "cannot find default basis VDZ                 for atomic number   102"
> Apparently, MOLPRO does not recognize this option, but instead
> understands it as Nobelium atom input.
> Is it a bug or I am just doing something wrong?

More information about the Molpro-user mailing list