[molpro-user] help, ts on CAS
zzhao at olemiss.edu
Mon May 5 03:15:41 BST 2008
Dear molpro users,
I am learning cas calculations using Molpro. Now I can do CAS geom
optimization calculation. But I can not figure out how I can do TS
search calculations. I noticed the examples on the manual. My question
is, After I finish a geometry optimization on CAS theoritical level, how
can I reuse the MOs from the previous calculation as my next TS
calculations? A naive question is how can I dump the MOS to a file,
and reuse it in the future calculations? I tried several times, but I
I have less experience using molpro. Could you post an typical example
of CAS TS optimization?
Appreciate your help!
More information about the Molpro-user