Electronic structure methods based on wave functions, or other many-electron quantities
(Greens function, reduced n-particle density matrices), are the most versatile tools in …

One of the central challenges of computational molecular investigation is the solution of the
time-independent, nonrelativistic BornÀ Oppenheimer electronic Schrödinger equation. For …

The electronic Schrödinger equation can only be solved analytically for the hydrogen atom,
and the numerically exact full configuration-interaction method is exponentially expensive in …

In the past, basis sets for use in correlated molecular calculations have largely been taken
from single configuration calculations. Recently, Almlöf, Taylor, and co‐workers have found …

The aim of this paper is to advocate the usefulness of the spin-density-functional (SDF)
formalism. The generalization of the Hohenberg-Kohn-Sham scheme to and SDF formalism …

Using systematic sequences of correlation consistent Gaussian basis sets from double to
sextuple zeta quality, the classical barrier height of the H+ H2 exchange reaction has been …

We are in the process of updating and extending the OPAL equation-of-state (EOS) and
opacity data to include low-mass stars. The EOS part of that effort now is complete, and the …

The following sections are included: Random Numbers and Statistical Analysis Probability
density and distribution functions Characterization of probability density functions Functions …

The ground‐state energies of H2, LiH, Li2, and H2O are calculated by a fixed‐node
quantum Monte Carlo method, which is presented in detail. For each molecule, relatively …

Quantum defect theory (qdt) is concerned with the properties of an electron in the field of a
positive ion and, in particular, with expressing those properties in terms of analytical …