[molpro-user] output of reaction path following

Margret Gruber-Stadler margret.gruber-stadler at gmx.at
Mon Jan 30 20:01:32 GMT 2006


I (PhD student, 1st year) am just calculating a reaction path (IRC) and
would like to use the results for further calculation of reaction rate
coefficents using the dynamic transition state theory implemented in the
programme package Polyrate.
Tow problems:
How can I fix the reaction path (s) - similarly to Gaussian, where you can
state s?
For the output I need the geomtries and gradients in cartesian coordiantes
as well as the energies connected with the reaction path s for input in
Polyrate - how can I generate these data in polyrate, preferably as a
summary at the end of the calcualtion?

I would be very glad to receive answers to my questions!
Thank you!

DI (FH) Margret Gruber-Stadler
mailto:margret.gruber-stadler at gmx.at

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