[molpro-user] OPTG with DISSOC primitive

[Brent Walker]

Dear Molpro users,

I am attempting to perform geometry optimizations in which the distance
between the centres of mass of two groups of atoms is held at a particular
value.

An example of my input file is:

==============

***, Allene geometry optimization using Z-Matrix
basis=3-21G

angstrom
Geometry={C1
          C2,c1,1.32
          h1,c1,1.08,c2,180
          h2,c2,1.08,c1,180,h1,0
          }
hf

{optg,method=slrf;
   PRIMITIVE,NAME=cm1,DISSOC,group1=[C1,H1],group2=[C2,H2];
   CONSTRAINT,VALUE=1.32,ang,cm1;
}

===============

Unfortunately, I consistently obtain the following error:

==============

 PROGRAM * OPT (Geometry optimization)     Authors: F. Eckert and H.-J.
Werner

 ? Error
 ? Wrong atoms specification
 ? The problem occurs in CONS_PARSESTR

 ERROR EXIT
 CURRENT STACK:      MAIN

==============

I am using Version 2010.1 of MOLPRO (serial compile).

Do I have something incorrect in my syntax, or is this feature not working
in the version of Molpro I am using?

Thanks in advance.

Brent.

-- 
Dr Brent Walker,
Department of Physics and Astronomy,
University College London,
London WC1E 6BT,
UK.

Phone: +44 (0) 207 679 3476
Fax: +44 (0) 207 679 7145
Email: brent.walker at ucl.ac.uk
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