How to appoint nuclear charge radius and nuclear spin quantum number ?

杨宇红 yangy... at
Sat May 10 16:03:27 UTC 2014

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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