[molpro-user] Does QSDPATH calculate mass-weighted IRC's ?
werner at theochem.uni-stuttgart.de
Thu Feb 8 16:45:30 GMT 2007
the coordinates in QSDPATH are not mass weighted, and currently
there is no such option, unfortunately.
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
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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