quantum dynamical simulation

An analytical derivation of MC-SCF vibrational wavefunctions for the quantum dynamical simulation of multiple proton transfer reactions: Initial application to protonated water chains

17. K. Drukker and S. Hammes-Schiffer, “An analytical derivation of MC-SCF vibrational wavefunctions for the quantum dynamical simulation of multiple proton transfer reactions: Initial application to protonated water chains”, J. Chem. Phys. 107, 363-374 (1997).