[molpro-user] A question concerning the VPT2 module in molpro
harding at anl.gov
Tue Aug 30 21:08:55 CEST 2016
I believe that the current VPT2 module does not handle transition
states correctly (the manual does not seem to say one way or the other).
In Miller's paper (CPL 172, 62, 1990) where VPT2 for transition states
is derived, equations 13a and 13b indicate that the sign of certain
terms involving the reaction coordinate need to be changed. It appears
to me that these sign changes have not been implemented in the current
VPT2 code. Does anyone know if this is correct and if it is correct what
are the chances this could be fixed?
More information about the Molpro-user