CCL: Optimal Geometry at different temperatures

From: "Vadim Kantor" <kantor { *at * } usptu.oil.ru>
Subject: CCL: Optimal Geometry at different temperatures
Date: Fri, 17 Oct 1997 10:35:50 +0500

 Dear collegue ,
 Help us, please . We want to get 3 (three) kinds of optimal geometry of
 group of molecules  at different temperatures (for example ,at
 223, 273, 323K ). If we write  AM1 DFP T=1000M THERMO(223,323,50) ROT=4,
 than the MOPAC is calculation only 1 optimal geometry for normal  conditions
 and not calculation for others temperatures . May be we must to use
 others  keywords .
                    Thank you.
                     Prosochkina Tatyana     kantor { *at * } usptu.oil.ru
                     UFA  OIL  UNIVERSITY , DEPARTMENT  OF  PHYSICS ,