[molpro-user] Does QSDPATH calculate mass-weighted IRC's ?

H.-J. Werner werner at theochem.uni-stuttgart.de
Thu Feb 8 16:45:30 GMT 2007

Dear Larry,
the coordinates in QSDPATH are not mass weighted, and currently
there is no such option, unfortunately.
Best regards

On Do, 08 Feb 2007, harding wrote:

> Does anyone know if one can calculate a true IRC (i.e. steepest 
>descent in mass-weighted coordinates) using MOLPRO?
>  I have been assuming that the OPTG option, QSDPATH, will do this but 
>now I am not sure.
>  The evidence I have is the following:
>(1) The path that comes from QSDPATH agrees perfectly with the non 
>mass-weighted IRC from GAUSSIAN,
>       which, of coure, is different from GAUSSIAN's mass-weighted IRC.
>(2) Changing the masses of some of the atoms seems to have no affect on 
>the results from a QSDPATH calculation.
>  I have also tried the following COORD options:
>  Niether of these have any effect on the result.
>  Am I missing some option or does MOLPRO not do mass-weighted IRC's ?
>  Larry Harding

Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 64400
Fax.: (0049) 711 / 685 64442
e-mail: werner at theochem.uni-stuttgart.de

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