[molpro-user] Geometry specification
tania at tiger.chem.uw.edu.pl
Mon Oct 9 17:12:10 BST 2006
On Mon, 9 Oct 2006, Lorenzo Lodi wrote:
> Is there any reason why molpro should run faster specifying the geometry
> Z-matrix format rather than as XYZ?
With the xyz type of geometry specification you can have lower symmetry
than the maximum available for a system, e.g. for the input:
He1 0. 0. 0.
He2 0. 0. R
you get C2v instead of D2h, what has consequences concerning a speed of
Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory, University of Warsaw
Pasteura 1, PL-02-093 Warsaw, POLAND
`The man who makes no mistakes does not usually make anything.'
Edward John Phelps (1822-1900)
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