[molpro-user] Is Minimum Energy Path (MEP) optimization with SLAPAF working in Molpro

Evgeniy Gromov Evgeniy.Gromov at pci.uni-heidelberg.de
Wed Nov 18 14:08:24 GMT 2009


Dear Developers and Users of Molpro,

I am wondering if someone knows whether the Minimum
Energy Path (MEP) optimization can be performed
using the SLAPAF module. The instructions in the manual
look like:

{optg,method=slrf;{slopt;opt1;opt2,par1,par2,...;opt3;...}}

I will very appreciate if someone could explain what opt1,opt2,
par1,par2 stand for. In particular how one can set up to do
the MEP optimization. Many thanks!

Best regards,
Evgeniy


-- 
_______________________________________
Dr. Evgeniy Gromov
Theoretische Chemie
Physikalisch-Chemisches Institut
Im Neuenheimer Feld 229
D-69120 Heidelberg
Germany

Telefon: +49/(0)6221/545263
Fax: +49/(0)6221/545221
E-mail: evgeniy at pci.uni-heidelberg.de
_______________________________________






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