Journal of Physical Chemistry A, Vol.103, No.47, 9545-9551, 1999
Toward an ab initio treatment of the time-dependent Schrodinger equation of molecular systems
The time-dependent variational principle (TDVP) is employed to produce equations of motion that approximate the time-dependent Schrodinger equation. Choices of wave function and basis sets are discussed. The use of electron translation factors and the electronic and nuclear parts of the molecular wavefunction are put in the context of the electron nuclear dynamics (END) theory. The role of wave function parameters as dynamical variables is discussed, and the use of coherent state parametrization is explored.