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Re: BSSE + ECP problem

sanya
sanya@photonics.ru


I'm afraid BSSE calculation is not possible with ECP. ECP as such does not contribute to BSSE. So, you may just turn it off and leave only basis functions on the "dummy" atom (with negative atomic number). But be careful and check whether the result makes sense at all.

On Thu Oct 20 '11 8:10am, Alex Nest wrote
-----------------------------------------
>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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