core ions and CI

Alexander Thiel Alexander.Thiel at tc.pci.uni-heidelberg.de
Fri Feb 15 12:12:47 GMT 2002


Hello,

I am a molpro newbie trying to do CI calculations for core ionized molecules. 
Here is the input that I use:
***
geometry = {Ne}
hf
occ 2,1,1,0,1,0,0
open 1.1
WF 9,1,1
ci
core        ! to disable freezing of core orbitals
WF 9,1,1

The HF part converges nicely to the core ionized species, but the CI part 
gives the error message
 SPIN SYMMETRY NOT POSSIBLE
right away. 
Using  "open 2.1" in the HF part I can do a CI calculation on the valence 
ionized species with no problem. 
What is wrong with the above example ??

Regards,
	Alex



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