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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