[CP2K:3064] Pseudopotential format

[hut... at pci.uzh.ch]

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
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,

Jose

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To post to this group, send email to cp... at googlegroups.com.
To unsubscribe from this group, send email to cp2k+uns... at googlegroups.com.
For more options, visit this group at http://groups.google.com/group/cp2k?hl=en.