[molpro-user] partial geometry optimization ACTIVE/INACTIVE

[David Glowacki]

The following input file does what you want it to:

***
memory,200,m

rOH = 1.0
a1  = 104.5

geometry={
angstrom;
O
H,1,rOH
H,1,rOH,2,a1
}

basis=3-21G

gdirect
hf

{optg;
inactive,rOH;
}

--------------------------
david glowacki
physical chemistry
 
Department of Chemistry 
University of Leeds

-----Original Message-----
From: molpro-user-bounces at molpro.net [mailto:molpro-user-bounces at molpro.net]
On Behalf Of Berger Raphael
Sent: 07 December 2008 17:59
To: molpro-user at molpro.net
Subject: [molpro-user] partial geometry optimization ACTIVE/INACTIVE

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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