[molpro-user] partial geometry optimization ACTIVE/INACTIVE

[Kirk Peterson]

Dear Raphael,

I'm not sure if this is a bug or not, but the problem below arises  
since if you make rOH inactive you then
have no active variables at all, so the program defaults to an  
optimization in cartesian coordinates.  If you
specify the angle by a variable with initial value 104.5, everything  
works as expected.

regards,

Kirk

On Dec 7, 2008, at 9:58 AM, Berger Raphael wrote:

> Dear Molpro Users,
>
> while the active directive seems to work as in the manual is  
> discribed,
> the inactive seems not to work in this case (version 2008.1,mpp):
> ***
> memory,200,m
> rOH = 1.0 angstrom
> geometry={angstrom;nosymm;noorient;
> O1;
> H2,O1,rOH;
> H3,O1,rOH,H2,104.5;
> }
>
> basis={default=3-21G}
>
> gdirect
> hf
> {optg,print=1,saveact;
> inactive,rOH;
> }
>
> .log (last point):
> ...
>  Bond lengths in Bohr (Angstrom)
>
>  1-2  1.826725119  1-3  1.826725119
>      (0.966661300)     (0.966661300)
>
>  Bond angles
>
>   2-1-3  107.68124750
> ...
> Nor any .act file is written.
>
>
> Or is it a missunderstanding?
> best regards
> 	Raphael Berger
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