[molpro-user] Is it possible to do geometry optimization "by hands" via a do-loop
Evgeniy.Gromov at pci.uni-heidelberg.de
Sun Nov 8 09:48:09 GMT 2009
Dear Developers and Users of Molpro,
I am wondering whether it is possible to do geometry optimization
via a do-loop, without using "optg". I mean, in some previous version of
molpro there was the command "opt" which just calculated next geometry
from (already) available gradients calculated before "opt" with
"forces". In recent versions there is only the "optg" command which
crashes if one evaluates gradients inside the optg loop. One could
of course specify maxit=1 for optg, i.e.
and then organize a loop using "do". In this case
I however suspect that "optg" might use a new crude model
Hessian at each optimization step, so that the Hessian
will be not updated which will result in poor convergence.
So, I will very appreciate if someone knows how to do what
geometry optimization "by hands", without automatic "optg".
Dr. Evgeniy Gromov
Im Neuenheimer Feld 229
E-mail: evgeniy at pci.uni-heidelberg.de
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