Author Topic: minimum energey crossing point (mecp)  (Read 5405 times)


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minimum energey crossing point (mecp)
« on: September 13, 2009, 11:37:19 AM »

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?