[molpro-user] partial geometry optimization ACTIVE/INACTIVE
berger at chem.helsinki.fi
Mon Dec 8 18:36:18 GMT 2008
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.
> 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
> 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):
>> rOH = 1.0 angstrom
>> .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
>> Molpro-user mailing list
>> Molpro-user at molpro.net
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