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Wiley-VCH Verlag, ChemInform, 39(37), 2006

DOI: 10.1002/chin.200639274

Royal Society of Chemistry, Physical Chemistry Chemical Physics, 27(8), p. 3172

DOI: 10.1039/b517914a

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Advances in Methods and Algorithms in a Modern Quantum Chemistry Program Package

Journal article published in 2006 by Yihan Shao, et A.-L. et A.-L., Laszlo Fusti Molnar, Yousung Jung, Jörg Kussmann ORCID, Christian Ochsenfeld, Shawn T. Brown, Andrew T. B. Gilbert, Lyudmila V. Slipchenko, Sergey V. Levchenko, Darragh P. O'Neill, Darragh P. O’Neill, Robert A. DiStasio Jr, Darragh P. O?Neill, Rohini C. Lochan and other authors.
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This paper is available in a repository.

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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.