[CP2K:3748] Cartesian vs. spherical Gaussians in Quickstep

[Ondrej Marsalek]

And the input file that shows this inconsistency in the output is
attached. It is the same as with the bug report, just with a more
reasonable eps_SCF (sorry about that) and without the CARTESIAN
keyword. Finishes in about 20 seconds on a single i7 core.

Ondrej


On Fri, Mar 16, 2012 at 12:04, Ondrej Marsalek
<ondrej.... at gmail.com> wrote:
> Dear Juerg,
>
> I see, thank you for the explanation. It seems that this introduces a
> small inconsistency with basis sets that are originally designed with
> Cartesian Gaussians, like Pople, but I would imagine that the
> influence is small, especially with DFT.
>
> Unfortunately, this still does not resolve our original issue, which
> is the following. We would like to get from CP2K the MO coefficients
> together with the basis set information in order to convert them to a
> format readable by some quantum chemistry programs for population
> analysis. The Molden format seems to be a good start, but it does not
> really matter as long as we have the data from CP2K.
>
> The MO coefficients can be printed out from
>
> CP2K_INPUT / FORCE_EVAL / DFT / PRINT / MO
>
> which works fine. We get them with spherical Gaussians, which seems to
> be the right thing. Plus, the CARTESIAN keyword has some undesirable
> side effects. The basis set information, however, is somewhat
> confusing. It is printed out by the BASIS_SET keyword in the section
>
> CP2K_INPUT / FORCE_EVAL / SUBSYS / PRINT / KINDS
>
> and what we get is Cartesian, with no option for spherical. The
> printing is done by write_orb_basis_set in basis_set_types.F. Is there
> a reason for this? I would expect sphericals because of what you said
> as well as for consistency with the MO output. It seems that
> orb_basis_set contains both representations, although I did not dare
> dig too deep. Is there an easy way to print out the basis set in
> spherical contracted Gaussians?
>
> Thanks a lot for any help or clarification,
> Ondrej
>
>
> On Fri, Mar 16, 2012 at 07:55,  <hut... at pci.uzh.ch> wrote:
>> Hi
>>
>> CP2K uses contracted spherical Gaussian functions. Internally,
>> to calculate integrals, these functions are transformed into
>> primitive Cartesian functions and then the integrals are transformed
>> back.
>>
>> regards
>>
>> Juerg
>>
>> --------------------------------------------------------------
>> 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
>>
>> Hi,
>>
>> 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,
>> Ondrej
>>
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