[CP2K:3064] Pseudopotential format

[Megha Anand]

Dear Juerg,

Will you please elaborate a bit more. In particular, I have two questions:

(a) If I use LANL2DZ in GPW then, should I specify PSEUDO_TYPE ECP as per 
the link https://manual.cp2k.org/trunk/CP2K_INPUT/ATOM/POTENTIAL.html 

Do the LANL2DZ type QC basis sets have any connection with PP (like GTH 
pseudopotentials) that we use to make plane wave basis sets faster.

(b) If I doing GAPW computation and using LANL2DZ basis set, then do I need 
to also include the POTENTIAL in the input file. If yes, then instead of 
GTH PP should I use ECP PP?

What would be the best way in CP2K to draw parallel comparison with the QM 
computation using ECPs like LANL2DZ in Gaussian. I am a newbie to CP2K, and 
still trying to assimilate the concept of PP in CP2K. Any insights will be 
very helpful.

Thanks,
Megha

Thanks,
Megha Anand 


On Friday, January 21, 2011 at 7:58:07 AM UTC-5, jgh wrote:
>
> Hi
>
> This PP format used in quantum chemistry (often called ECP)
> is a semi-local potential. CP2K does not support these form,
> but only fully separable formats (called model potentials
> in the QC community).
>
> regards
>
> Juerg Hutter
>
> --------------------------------------------------------------
> 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 
> <javascript:>
> Winterthurerstrasse 190
> CH-8057 Zurich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com <javascript:> wrote: -----
>
> To: cp2k <cp... at googlegroups.com <javascript:>>
> From: Jose Javier Plata Ramos <jjsi... at gmail.com <javascript:>>
> Sent by: cp... at googlegroups.com <javascript:>
> Date: 01/21/2011 11:50AM
> Subject: [CP2K:3064] Pseudopotential format
>
> Dear all,
>
> I'm trying to use LANL2DZ basis with cp2k. I have converted the basis
> set from Turbomole format easyly (from EMSL). However I don't know how
> to convert pseudopotential from Turbomole, Gaussian or other format to
> CP2K format. I wonder if this is possible or I have to generate it
> using the programs that are contained in the folder "*/cp2k/potentials/
> * "
>
> Best regards,
>
> Jose
>
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