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Electron-electron repulsion energy for a given atomic species

Definition:

A given atomic species

B other atoms

P P   - density matrix elements over atomic basis {mnls }

 - electron repulsion integrals on atomic basis {mnls }

Reference:

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

 

 
   
 
   
University of Florida 2001.
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