[molpro-user] Does QSDPATH calculate mass-weighted IRC's ?
harding at anl.gov
Thu Feb 8 16:11:53 GMT 2007
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 ?
More information about the Molpro-user