[molpro-user] partial geometry optimization ACTIVE/INACTIVE

[Berger Raphael]

Dear Kirk,

ok I see, so this explains why the geometry is optimized with a "numeric" 
z-matrix without variables at all.

Thank You for the explanation.
Best regards
 	Raphael

> 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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