ions

[Scott Yockel]

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 <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.
> 
> Thanks,
> Irene
> 
>