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Nuclear-electron attraction energy between two givenatoms

Definition:

A given atomic species

B another atomic species

P- density matrix elements over atomic basis {}

ZB - charge of atomic nucleus, B

RiB - distance between the electron and atomic nucleus, B

 - electron-nuclear attraction integrals on atomic basis {}

Reference:

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

 

 
       
       
   
 
   
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