[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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