[CP2K:6095] GTH basis set generation for lanthanide ions-cp2k

hut... at chem.uzh.ch hut... at chem.uzh.ch
Fri Feb 13 10:26:02 UTC 2015


generating basis sets needs know how and patience and a lot of testing.
You can use the CP2K atomic code to help you in this task.
In the directory ../tests/ATOM/regtest-2 there are three files
that are used to generate a Ru basis set. One run optimizes the exponents
of a predefined basis (number of exponents per l) and another run
generates the contractions using a response function approach.

There are many other recipes available in the quantum chemistry literature.


Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----To: cp... at googlegroups.com
From: Rizwan Nabi 
Sent by: cp... at googlegroups.com
Date: 02/12/2015 06:26PM
Subject: Re: [CP2K:6095] GTH basis set generation for lanthanide ions-cp2k

Thank you sir for your kind information, but I have one request sir.would you please provide me the same basis sets for other lanthenide metals i.e from Ce to Lu.I am trying to find out some way to generate the GTH_BASIS_SET for these metals but presently I do not have any idea  as to how to generate, as I have started working with cp2k by last month only. I am new in this field,so I request  your kind nature to help me out of this problem.



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