Electronic excited-state wave functions for quantum Monte Carlo: Application to silane and methane

We investigate the efficient construction of guiding wave functions for use in diffusion Monte Carlo calculations of electronic excited states. We tes t guiding wave functions obtained from singles-only configuration interacti on, time-dependent density functional theory, and complete active space sel f-consistent field methods. The techniques are used to study the first ioni zation potentials and excited states of silane and methane. (C) 2001 Americ an Institute of Physics.