[molpro-user] spin-orbit coupling of iodine

GHOFFMAN ghoffman at edinboro.edu
Wed Feb 25 02:19:01 GMT 2009



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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