Anion calculation???

[Daniel Svozil]

Dear Molpro users,

 I need to calculate an energy of the dipole-bound anion (i.e. the anion,
 where the electron occupies diffused orbital that is placed outside the
 molecular frame, not the valence orbital, as it is the case for
 "conventional" anions).

 My question is how to do this? I have a molecule, and I place one dummy
 atom Q at the given position outside the molecule, than I put the diffuse
 functions at there using:

 BASIS
 DEFAULT=aVDZ
 s,Q,0.7;
 s,Q,0.07;
 s,Q,0.007;
 p,Q,0.7;
 p,Q,0.07;
 p,Q,0.007;
 end
 
 But how to tell Molpro I need to calculate an anion, i.e. how to put an
 electron there. In Gaussian I would do this just using -1,2 (charge,
 mlutiplicty).

 Thanks for your help.

 Dan
 
-- 
Daniel Svozil, PhD
Institute of Organic Chemistry and Biochemistry
and Center for Complex Molecular Systems and Biomolecules
http://www.molecular.cz/
Czech Republic

phone: +420-2-20 183 263