Re: [CP2K:5263] How to appoint nuclear charge radius and nuclear spin quantum number ?

hut... at hut... at
Mon May 12 08:01:13 UTC 2014


you are mistaken here. CP2K is not working with finite nuclei.
Most CP2K calculation are even done using pseudopotentials where
nucleus and inner shell electrons are combined to a effective


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

-----cp... at wrote: -----
To: cp... at
From: 杨宇红 
Sent by: cp... at
Date: 05/10/2014 06:03PM
Subject: [CP2K:5263] How to appoint nuclear charge radius and nuclear spin quantum number ?

Dear all cp2k users,
  I have a question regarding calculating nuclear charge radius influence on the energy of extranuclear electron. In ABINIT software package, the nuclear charge radius can be setted in the paw file. In DIRAC software package, it can be setted through changing the Gaussian exponent. I know that CP2K employ the gaussian finite nuclear model just like DIRAC, but I don’t find where to appoint different nuclear charge radius for isotops with different neutron number. 
  I also want to know if CP2K can calculate the extranuclear electron energy under different nuclear spin states, and where to enter the nuclear spin quantum number (12C has singlet nuclear spin state, 13C has doublet nuclear spin state).
  Thank you in advance,
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