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Electronic exchange energy between two given atoms

Definition:

A given atomic species

B another atomic species

Pmn   , Pls, - 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

 

 
   
 
   
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