sanya
sanya@photonics.ru
On Thu Oct 20 '11 8:10am, Alex Nest wrote
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>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?