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

[H.-J. Werner]

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

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:
>
>    COORD,NORMAL
>    COORD,3N,NORMAL
>
>  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