[molpro-user] Is UMP2 geometry optimization possible?
Jun.Li at pnl.gov
Wed Jul 20 06:21:27 BST 2005
While UMP2 energy seems to work with molpro2002.6, the geometry
optimization with OPTG or OPTMP2 all failed. By checking optgeo.f, it
seems that UMP2 is not included for OPTG. I am wondering if anyone has
experience or a simple solution to solve the geometry optimization with
UMP2? It seems by modifying the source code of optgeo.f one would be
able to do numerical optimization. Before we attempt this possibility,
I am writing to see, to be "safe", if anyone has a good suggestion about
what to change in the code?
Thanks a lot!
Best wishes to all,
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