CCL:PEDs
- From: "Malgorzata Baranska, p.253, tel. 265" <BARANSKA : at :
Trurl.ch.uj.edu.pl>
- Organization: Faculty of Chemistry, UJ
- Subject: CCL:PEDs
- Date: Fri, 6 Feb 1998 13:16:10 MET+2
Dear Netters,
I calculate vibrational spectra of some complicated molecules (-S-,
-SO2-,-NCN- groups) and their complexes with Cu, Cd, Ni using
Gaussian 94. I need to obtain potential energy distributions (PEDs)
so I've tried GAR2PED program , but my molecules are too complicated
for this program.
I would be very grateful for any sugestion.Is there a program which
can handle wich my problem?
Second Question:
Is anybody know a parametrisation for semiempirical methods for
copper?
Malgorzata Baranska
Jagiellonian University,Cracow,Poland
e-mail: baranska : at : trurl.ch.uj.edu.pl