Title

Advances in methods and algorithms in a modern quantum chemistry program package

Document Type

Article

Publication Title

Physical Chemistry Chemical Physics

Department

Chemistry

ISSN

1463-9076

Volume

8

Issue

27

DOI

10.1039/B517914A

First Page

3172

Last Page

3191

Publication Date

January 2006

Abstract

Advances in theory and algorithms for electronic structure calculations must be incorporated into program packages to enable them to become routinely used by the broader chemical community. This work reviews advances made over the past five years or so that constitute the major improvements contained in a new release of the Q-Chem quantum chemistry package, together with illustrative timings and applications. Specific developments discussed include fast methods for density functional theory calculations, linear scaling evaluation of energies, NMR chemical shifts and electric properties, fast auxiliary basis function methods for correlated energies and gradients, equation-of-motion coupled cluster methods for ground and excited states, geminal wavefunctions, embedding methods and techniques for exploring potential energy surfaces.