[molpro-user] Geometry specification

Tatiana Korona 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 
the calculation.

Best wishes,


Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Skype: t_korona
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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