Hello, ADF users:

I have a question about printing "overlap matrix of BAS functions" (called
Overlaps of Primitive Basis Functions (BAS) in ADF2000) using
"print Smat" option.

when I compare two identical water calculations from ADF2000.02 and
ADF2003.01 I notice that "smat" matrices are different in each version:
in ADF2000 it is 25x25 matrix, while in ADF2003 it is 19x19 matrix with
the same basis set, TZP.

Also, how can I print out "Overlaps of CoreFunctions+CSFOs" and "Overlaps
of Occupied(row) with Empty(column) CSFOs" (wording is copied from
ADF2000) ? I can not get it work in ADF2003.

Thank you much !

Irina

*****************************************
Irina Novozhilova, Ph.D.
Department of Chemistry
733 Natural Sciences & Math Complex
State University of New York at Buffalo
Buffalo, New York USA 14260-3000
E-mail: chem9988_at_acsu.buffalo.edu
Tel.: +1 (716) 645-6800 x.2218
Fax : +1 (716) 645-6948
*****************************************
Received on 2003-10-08 12:11:33