[molpro-user] spin-orbit coupling of iodine

[Kirk Peterson]

Gerald,

are you sure you've included the spin-orbit part of the ECP and not  
just the normal scalar part?

regards,

Kirk

On Feb 24, 2009, at 6:19 PM, 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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