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BSSE + ECP problem
Alex Nest
comconadin@gmail.com
Good morning, all!
I have some questions about calculating BSSE in some conformation when
one of atoms has effective core potential. Normally I prepare two
inputs with $DATA-incorporated basis set where one group has 0 instead
of atom number at each atom and another group has real atom number and
vice verse. But when I do this when one atom has ECP GAMESS terminates
abnormally. How to define "just-basis atom" for ECP-atom to compute
BSSE? May be it is necessary to switch ECP off at all in this case.
Does ECP make inclusion into superposition error?
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Thu Oct 20 '11 8:10am
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