When changing the charge or spin of an molecule you must use the wavefunction card (wf) section 6.14 in the current manual. Hope this helps.
Scott Yockel University of North Texas Department of Chemistry Masters Hall Room 12 Quoting Iryna <[EMAIL PROTECTED]>: > Dear molpro users, > > I am trying to run mrci and casscf for CF3- (negative ion). > Does anyone know how to specify that it is not a neutral CF3 molecule, > but a negative CF3 ion? > I believe that it is a very simple question, but I can not find this > information in MOLPRO manual. > > Thanks, > Irene > >
