[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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