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F0= SCC
,û·¨ÏÔʾ¡­¡­
where S is the intermolecular overlap matrix, and C and 
are the dimer Kohn-Sham orbital¡¯s coefficients and energies.
The noninteracting molecular orbitals of the two individual
molecules are calculated separately by the standard self-
consistent field procedure. These noninteracting orbitals are
then used to construct the dimer Kohn-Fock matrix. Namely,
it takes directly the unperturbed individual molecule¡¯s orbital
and density matrix to guarantee that originally, the two mol-
ecules are noninteracting, and only when putting them to-
gether, one can get interaction information with respect to
the individual molecules in the spirit of first-order perturba-
tion. All of the calculations are performed with the GAUSSIAN
03 package

ÏêϸµÄÇë¿´PHYSICAL REVIEW B 79, 115203 2009

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