From shubin@email.unc.edu  Sun Oct  6 17:13:52 1996
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Subject: How to extract Ex and J values in G94 HF calculation?
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Hi, All:

Does anyone know how to obtain the exchange energy Ex and the classical
Coulomb repulsion energy J in a G94 Hartree-Fock calculation? If you do,
would you please drop me a line? Thank you very much!

Shubin
 .............................................................................
Shubin Liu

Department of Chemistry		    Email:     shubin@email.unc.edu
Kenan Hall A207, CB# 3290                      sliu@mulliken.chem.unc.edu
University of North Carolina	    Home Page: http://www.unc.edu/~shubin 
Chapel Hill, NC 27599-3290	    Tel  :     (919) 962-0150 (Office)
USA                                 Fax  :     (919) 962-2388
 .............................................................................



