ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
We investigate the efficient construction of guiding wave functions for use in diffusion Monte Carlo calculations of electronic excited states. We test guiding wave functions obtained from singles-only configuration interaction, time-dependent density functional theory, and complete active space self-consistent field methods. The techniques are used to study the first ionization potentials and excited states of silane and methane. © 2001 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.1342765