Peter R. Taylor

Molecular properties from perturbation theory: A Unified treatment of energy derivatives

Abstract The definition of a molecular property as a derivative of the electronic energy with respect to one or more applied perturbations is reviewed. The explicit enumeration ...

The choice of Gaussian basis sets for molecular electronic structure calculations

The choice of Gaussian type basis sets for electronic structure calculations of molecules is discussed in detail for treatments on the SCF and Cl level. This article is organize...

General contraction of Gaussian basis sets. I. Atomic natural orbitals for first- and second-row atoms

A general contraction scheme for Gaussian basis sets is presented. The contraction coefficients are defined by the natural orbitals obtained from an atomic configuration-interac...

Atomic Natural Orbital (ANO) Basis Sets for Quantum Chemical Calculations

Gaussian basis sets for high-quality ab initio calculations

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTGaussian basis sets for high-quality ab initio calculationsJan Almlof, Trygve Helgaker, and Peter R. TaylorCite this: J. Phys. Chem. ...

The coupled-pair approximation in a basis of independent-pair natural orbitals

Basis set convergence for geometry and harmonic frequencies. Are h functions enough?

OH + H2 → H2O + H. The importance of ‘exact exchange’ in density functional theory