yockel at unt.edu
Wed Jun 4 14:51:39 BST 2003
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.
University of North Texas
Department of Chemistry
Masters Hall Room 12
Quoting Iryna <iryna at theory.phys.ucl.ac.uk>:
> 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.
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