Subject: pi-stacking in MOPAC?

From: [email-masked] (Mirko Kranenburg)
Date: Thu, 13 Jul 1995 12:25:58 +0200

Dear Netters,

Currently I am performing geometry optimizations on compounds in which
pi-stacking has an important contribution to the overall geometry.
The results from MOPAC 6 calculations (AM1, PM3 and MNDO) show no pi-
stacking whatsoever, even when a X-ray structure was used as input.

My question: does MOPAC take pi-stacking into account, and are there any
relevant references concerning this problem.

Thanks in advance,

Mirko Kranenburg
Universiteit van Amsterdam
J.H. van 't Hoff Research Institute
Dept. of Inorganic Chemistry and Homogeneous Catalysis
Nieuwe Achtergracht 166
1018 WV Amsterdam
The Netherlands
tel. +31-20-5256417
fax. +31-20-5256456
e-mail: [email-masked]