excited state geometries with mopac
- From: raquel crespin <rache97=at=yahoo.com>
- Subject: excited state geometries with mopac
- Date: Wed, 3 Mar 2004 08:49:58 -0800 (PST)
Hi all!
I tried to find excited state geometries with mopac
using keywords: AM1 C.I.=3 ROOT=2 gnorm=0.01
CHARGE=-1 MECI
(the molecule have charge=-1). After 14 cycles appear
the following
message: NO POINT LOWER IN ENERGY THAN THE STARTING
POINT COULD BE FOUND
IN
THE LINE MINIMIZATION.
What can i do?
Thanks
Rachel Crespo Otero
Ph.D. Student
Laboratorio de Quimica
Computacional y Teorica
(LQCT)
Universidad de la Habana
Cuba
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