Skip to main content
Advances in methods and algorithms in a modern quantum chemistry program package
Physical Chemistry Chemical Physics (2006)
  • Yihan Shao, University of California, Berkeley
  • Laszlo Fusti Molnar, University of Florida
  • Yousung Jung, KAIST
  • Jörg Kussmann, University of Tübingen
  • Christian Ochsenfeld, Ludwig Maximilian University of Munich
  • Shawn T. Brown, Pittsburgh Supercomputing Center
  • Andrew T. B. Gilbert, Australian National University
  • Lyudmila V. Slipchenko, Purdue University
  • Sergey V. Levchenko, Max Planck Society
  • Darragh P. O’Neill, Australian National University
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.
Publication Date
January 1, 2006
Citation Information
Yihan Shao, Laszlo Fusti Molnar, Yousung Jung, Jörg Kussmann, et al.. "Advances in methods and algorithms in a modern quantum chemistry program package" Physical Chemistry Chemical Physics Vol. 8 Iss. 27 (2006) p. 3172 - 3191 ISSN: 1463-9076
Available at: