[molpro-user] variable holding cartesian coordinates

[Peter Knowles]

The answer to your question depends somewhat on how you specify the geometry,
but can always be discovered from the output file.  The geometry optimizer shows
at each point the values of the variables it is optmizing, and these are
available for you to use after the optimizer finishes.  In the specific case of
COORD,ZMAT, if you have given a Z matrix consisting entirely of numbers and no
variables, then the optimizer will construct 3N cartesian coordinate variables
and use these; this is the same behaviour as COORD,CART. If, on the other hand,
there is one or more variables in the Z matrix, then these will be the optimized
variables, and the cartesian coordinates are not explicitly stored in
variables.

Peter

--
Prof. Peter J. Knowles
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff
CF10 3AT, UK
Telephone: +44 29208 79182 Fax: +44 2920874030
Email: KnowlesPJ at Cardiff.ac.uk Web:
http://www.cf.ac.uk/chemy/staff/knowles.html

>>> William Chua <dodong70 at yahoo.com> 06/06/2006 14:28:17 >>>
Dear Molpro Group,

Is there a variable which holds the 3N cartesian
coordinates of a molecule in an

OPT
COORD,ZMAT

calculation? If there is one, what is it?

W. Chua

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