[molpro-user] IRC coordinate
gabrielnfreitas at gmail.com
Wed Jan 25 03:42:59 GMT 2012
Dear Molpro developers / users,
I need to calculate the numerical values of IRC coordinate for some paths.
Although Molpro is able to print them by input request, it would be
meaningless when restarting a qsdpath, which is the case, so I have to do
it by myself.
I've tried some possible formulas involving the RMS between the transition
state and the desired points, but I wasn't successful reproducing some
values obtained in single-run complete qsdpaths.
It's not clear to me whether the IRC coordinate printed is:
- in atomic units or in user-defined units;
- calculated through internal or cartesian coordinates;
- averaged over the number of atoms or over the number of coordinates
I've tried some combinations and looked over the source code, but couldn't
Any help would be very appreciated.
Gabriel do Nascimento Freitas
D.Sc. Student - Graduate Program of Chemistry
Molecular Modelling and Theoretical Chemistry Laboratory - Room 412
Chemistry Institute - Universidade Federal do Rio de Janeiro (UFRJ) -
(+5521)8830-9971 / (+5521)2562-7179
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the Molpro-user