[CP2K:6497] overlap matrix in cartesian coordinates

hut... at chem.uzh.ch hut... at chem.uzh.ch
Mon May 11 13:04:21 UTC 2015


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


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

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


   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, 


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