PC GAMESS/Firefly-related discussion club

Fumihito Mohri
qzg00677@nifty.com

Today, I performed ECP-computations for [Cu(H2O)4]2+, [Cu(H2O)5]2+ and
[Cu(H2O)6]2+ ,using PC-GAMESS ver.7.15 and the external basis function
of LANL2DZ. Among them, the computation for [Cu(H2O)4]2+ was successfully
made, but for the other two systems, the following error message appeared
. *** ERROR, ILLEGAL BASIS FUNCTION TYPE=@DZV    IGAUSS=   0

I think that the number of atoms is limited in ECP-computation. Is this
correct?  How should I do compute [Cu(H2O)5]2+ and [Cu(H2O)6]2+ ?

Best regards,
Fumihito Mohri

This message contains the 4 kb attachment [ CuOH26-ECP.inp ] Cu(OH2)6-ECP