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Phys Chem Chem Phys. 2006 Jul 21;8(27):3172-91. Epub 2006 Jun 12.

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

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  • 1Department of Chemistry, University of California, Berkeley, CA 94720, USA.

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.

PMID:
16902710
[PubMed - indexed for MEDLINE]
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