[molpro-user] spin-orbit coupling of iodine

[Alexander Mitrushchenkov]

Hi,

Without providing complete input/output file, it is difficult to say what's wrong. Are you
sure your ECP basis set containts spin-orbit part (ECP integrals are not
evaluated in this case)? Which version of molpro are you using? There
were quite a number of changes in recent molpro concerning ECP and spin-orbit
so it is easily possible that some bug crept in. It will be not difficult to fix.

Best wishes,

Sasha

On Wednesday 25 February 2009 03:19:01 GHOFFMAN wrote:
> 
> I'm attempting to calculate the spin-orbit coupling of an iodine atom in the presence of a xenon dummy atom.  I keep getting the following error message:
> 
> Spin-Orbit integral ECPLSX not found
> 
> CURRENT STACK:     CIINP  CIPRO   MAIN
> 
> 
> Without including the rather cumbersome basis set and ECP lines of the input file, the computational commands are as follows:
> 
> rhf;wf,7,1,1;
> 
> multi;occ,2,1,1;
> wf,7,1,1;wf,7,2,1;wf,7,3,1;
> 
> acpf;wf,7,1,1;save,3100.2;
> acpf;wf,7,2,1;save,3200.2;
> acpf;wf,7,3,1;save,3300.2;
> 
> ci;hlsmat,ecp,3100.2,3200.2,3300.2;
> 
> 
> What am I doing wrong?
> 
> Thank you.
> 
> Gerry Hoffman
> 
> 
> Gerald J. Hoffman
> Assistant Professor of Chemistry
> Edinboro University of Pennsylvania
> Edinboro, PA 16444
> 
> 814-732-2813
> 
> ghoffman at edinboro.edu
> 
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> 



-- 
Dr. Alexander Mitrushchenkov, IGR
Laboratoire de Modélisation et Simulation Multi Echelle (MSME), FRE 3160 CNRS
Université Paris-Est Marne-la-Vallée
5 Bd Descartes
77454 Marne la Vallée, Cedex 2, France

Phone:    +33(0)160957316
Fax:      +33(0)160957320
e-mail:   Alexander.Mitrushchenkov at univ-mlv.fr
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