Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
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?
![[ Previous ]](/ceilidh-icons/ceil_prv.gif)
![[ Next ]](/ceilidh-icons/ceil_nxt.gif)
![[ Index ]](/ceilidh-icons/ceil_ind.gif)
Thu Oct 20 '11 8:10am
![[ Reply ]](/ceilidh-icons/ceil_rep.gif)
![[ Edit ]](/ceilidh-icons/ceil_edt.gif)
![[ Delete ]](/ceilidh-icons/ceil_del.gif)
This message read 992 times