[CP2K:3064] Pseudopotential format

hut... at pci.uzh.ch hut... at pci.uzh.ch
Fri Jan 21 12:58:07 UTC 2011


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).


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
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland

-----cp... at googlegroups.com wrote: -----

To: cp2k <cp... at googlegroups.com>
From: Jose Javier Plata Ramos <jjsil... at gmail.com>
Sent by: cp... at googlegroups.com
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,


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