[molpro-user] Constrained optimization in molpro 2006

[Andy May]

Cong,

Yes:

http://www.theochem.ru.nl/molpro/molpro2006.1/doc/manual/node533.html

or section '41.3.1 Defining constraints' of the current manual at:

http://www.molpro.net/info/current/doc/manual/

The testjob 'ketenesl.test' contains an example of this.

Best wishes,

Andy

cong.wang wrote:
> Dear everyone,
> 
>   Hello,
> 
>   According to http://www.theochem.ru.nl/molpro/molpro2006.1/doc/manual/node616.html
>   The constrained optimization is implemented into molpro 2006. I
> cannot find the usage in the manual, is there any example and
> instruction about this method?
> 
> Thank you
> Cong Wang
> 
> Department of Chemistry
> University of Helsinki
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