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Re: Bond Energy Decomposition Scheme

Wenli Zou
qcband@gmail.com


Hi,

Morokuma's decomposition method is available only for restricted Hartree-Fock (RHF) wavefunction. A closely related method is SAPT, which can deal with DFT wavefunction.

http://www.physics.udel.edu/~szalewic/SAPT/

The program supports GAMESS, but maybe Firefly also works.

Best,
Wenli


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