TURBOMOLE Users Forum

TURBOMOLE Modules => Jobex: Structure Optimization and Molecular Dynamics => Topic started by: adam.kubas on September 13, 2009, 11:37:19 AM

Title: minimum energey crossing point (mecp)
Post by: adam.kubas on September 13, 2009, 11:37:19 AM

Hi,

does anybody have performed a MECP search with Turbomole?
There is no direct keyword for such a calculations in Turbomole but one can write a program/script (cpp/perl/bash etc.) which can drive the optimisation according to scheme proposed by Harvey et al. (Harvey, J. N, M. Aschi, H. Schwarz, and W. Koch. Theoretica Chimica Acta, 1998, 99:95–99). Does anybody try to write sth like that? If yes it is possible to obtain the code?