[CP2K:3746] Cartesian vs. spherical Gaussians in Quickstep

hut... at pci.uzh.ch hut... at pci.uzh.ch
Fri Mar 16 06:55:05 UTC 2012


CP2K uses contracted spherical Gaussian functions. Internally,
to calculate integrals, these functions are transformed into
primitive Cartesian functions and then the integrals are transformed



Juerg Hutter                         Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich               E-mail:  hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: Ondrej Marsalek 
Sent by: cp... at googlegroups.com
Date: 03/15/2012 11:18PM
Subject: [CP2K:3746] Cartesian vs. spherical Gaussians in Quickstep


I would like to understand under what circumstances Quickstep uses
spherical Gaussians as opposed to Cartesian Gaussians. From reading
the 2005 Quickstep paper, I was under the impression that it only ever
uses Cartesians. However, from some recent confusion in the output of
some jobs a brief look at the code (did not go too deep, yet) it seems
that spherical Gaussians come into play as well. Before I bring
specific input file which triggered this, could someone please give me
some general information on this topic?

Thanks a lot,

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