An analytical derivation of MC-SCF vibrational wave functions for the quantum dynamical

Drukker, Karen; Hammes-Schiffer, Sharon
July 1997
Journal of Chemical Physics;7/8/1997, Vol. 107 Issue 2, p363
Academic Journal
Presents an analytical derivation of a multiconfigurational self-consistent-field (MC-SCF) solution of the Schrodinger equation for nuclear motion. Proof for the Hellmann-Feynman forces on the classical degrees of freedom are identical to the exact forces; Use of the MC-SCF method to multiple proton transfer in a protonated chain of water molecules.


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