Thom H. Dunning

Gaussian basis sets for the atoms gallium through krypton

Hartree-Fock calculations are reported on the atoms gallium through krypton using (13s9p5d) and (14s11p5d) Gaussian basis sets. (AIP)

The covalent and ionic states of the xenon halides

The electronic states and spectroscopic properties of the xenon halides, XeX (where X=F, C1, Br, I), are characterized on the basis of ab initio configuration interaction calcul...

Polarization CI wavefunctions: the valence states of the NH radical

The polarization configuration interaction (POL–CI) wavefunction is described. Calculations are reported for the X 3Σ−, a 1Δ, b 1Σ+, A 3Π, and c 1Π states of the NH molecules in...

Gaussian Basis Sets for Molecular Calculations

Gaussian basis functions for use in molecular calculations. Contraction of (12s9p) atomic basis sets for the second row atoms

Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon

Correlation consistent and augmented correlation consistent basis sets have been determined for the second row atoms aluminum through argon. The methodology, originally develope...

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

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 hav...

Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions

The calculation of accurate electron affinities (EAs) of atomic or molecular species is one of the most challenging tasks in quantum chemistry. We describe a reliable procedure ...