overlap matrix in cartesian coordinates

[Ivan Infante]

Hi,

   I would like to know if it is possible to write the overlap matrix in cartesian coordinates.
I noticed that the default printing is in spherical coordinates and I found no options to print them in cartesian.

Thanks for your help,
Ivan

[hut...@chem.uzh.ch]

Hi

I assume you are talking about spherical and cartesian Gaussian
functions (not coordinates).
The answer is no, the matrices are not available and not printed.
CP2K internally calculates matrix elements in a primitive cartesian
basis and then directly transforms them into the contracted spherical
basis.

regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp...@googlegroups.com wrote: -----To: cp...@googlegroups.com
From: Ivan Infante
Sent by: cp...@googlegroups.com
Date: 05/09/2015 11:03PM
Subject: [CP2K:6497] overlap matrix in cartesian coordinates

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