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Nuclear-electron attraction energy for a given atomic species

Definition:

A - given atomic species

B - other atoms

P - density matrix elements over atomic basis {mn}

ZB - charge of atomic nucleus, B

RiB - distance between the electron and atomic nucleus, B

 - electron-nuclear attraction integrals on atomic basis {mn}

Reference:

  1. E. Clementi, Computational Aspects of Large Chemical Systems, Springer Verlag, New York, 1980

 

 
   
 
   
University of Florida 2001.
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