Anion calculation???

[Gutowski, Maciej S]

Dear Daniel, 

The nubmer of electrons is determined through the "wf" directive. It
specifies how many electrons are in the system, irrep, and multiplicity.
In the case of SCF for a dipole-bound anion it is usually advantageous
to start the calculation for the SCF orbitals of the neutral. Otherwise,
it is hard to optimize the wave function. 

Thanks, Maciek
Maciej Gutowski
staff scientist
Molecular Interactions & Transformations
Pacific Northwest National Laboratory
902 Battelle Blvd.
Richland, WA 99352
tel. (509) 375 4387
fax. (509) 375 4381


-----Original Message-----
From: Daniel Svozil [mailto:svozil at uochb.cas.cz] 
Sent: Tuesday, July 08, 2003 4:44 AM
To: molpro-user at stchem.bham.ac.uk
Subject: Anion calculation???


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