Quantum Monte Carlo for Molecules.
Abstract
Research progress on an alternative method to ab initio variational and perturbative approaches for the electronic structure of molecules is described. Progress in the report year on the evaluation of (1) molecular properties, (2) energy derivatives with respect to coordinates, and (3) excited states with the same symmetry as the ground state is described. Keywords: Quantum Monte Carlo, Molecules, Theoretical, Electronic Structure, Schrodinger Equation, Importance Functions, Reaction Barrier, Excited States, Energy Derivatives, Molecular Properties.
Document Details
- Document Type
- Technical Report
- Publication Date
- Dec 01, 1986
- Accession Number
- ADA177930
Entities
People
- Peter J. Reynolds
- William A. Lester Jr.
Organizations
- University of California, Berkeley