[molpro-user] partial geometry optimization ACTIVE/INACTIVE

Berger Raphael berger at chem.helsinki.fi
Sun Dec 7 17:58:46 GMT 2008


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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