big reaction paths

Chris Evenhuis c_evenhuis at
Thu Mar 7 23:11:22 GMT 2002

i'd like a long reaction path, around 10 bohr change
in bondlength, with geometries spaced by about 0.5

i have tried adjusting idir, step and itmax but none
of these affect the number of points in the reaction
path or the distance between them. 

any ideas?

Do You Yahoo!?
Try FREE Yahoo! Mail - the world's greatest free email!

More information about the Molpro-user mailing list