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

杨宇红 yangy... at
Mon May 12 11:36:08 UTC 2014

Thank you for your correction. I must have misunderstood the sentence "The 
Gaussian-type functions of our universal basis set satisfy the relativistic 
boundary conditions associated with the finite nuclear model for a finite 
speed of light and conform to the so-called kinetic balance at the 
nonrelativistic limit." in the  atom_types.F file. Thank you once again

在 2014年5月12日星期一UTC+8下午4时01分13秒,jgh写道:
> Hi 
> 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 
> potential. 
> regards 
> Juerg Hutter 
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie                  FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: hut... at<javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
> -----cp... at <javascript:> wrote: ----- 
> To: cp... at <javascript:> 
> From: 杨宇红 
> Sent by: cp... at <javascript:> 
> 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, 
>   yanwen   
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