Theoretical quantum chemistry

Quantum chemistry is the discipline in which the laws of quantum mechanics are applied to understand and predict molecular behaviour.  As we enter the 21st century, one of the scientific “grand challenges” is to find ways to extend quantum chemistry’s realm to the study of large systems, especially those of biological interest, without using impracticable amounts of computer time.  We are contributing to this exhilarating field in several ways.


  • Loos, P. F., Ball, C. J. & Gill, P. M. W. (2014). Uniform electron gases. II. The generalized local density approximation in one dimension. Journal of Chemical Physics, 140, pp. 18A524/1-11.
  • Krylov, A. I. & Gill, P. M. W. (2013). Q-Chem: An engine for innovation.  WIREs Computational Molecular Science, 3, pp. 317-326.
  • Limpanuparb, T., Milthorpe, J., Rendell, A. P., & Gill, P. M. W. (2013). Resolutions of the Coulomb operator: VII. Evaluation of long-range Coulomb and exchange matrices.  Journal of Chemical Theory and Computation, 9, pp. 863-867.
  • Gill, P. M. W. & Loos, P. F. (2012). Uniform electron gases.  Theoretical Chemistry Accounts, 131, pp. 1069/1-9.
  • McKemmish, L. K. & Gill, P. M. W. (2012).  Gaussian expansions or orbitals.  Journal of Chemical Theory and Computation, 8, pp. 4891-4898.
  • Hollett, J. W., McKemmish, L. K. & Gill, P. M. W. (2011).  The nature of electron correlation in a dissociating bond.  Journal of Chemical Physics, 134, pp. 224103/1-5.
  • Deng, J. & Gill, P. M. W. (2011).  A new approach to dual-basis MP2 calculations.  Journal of Chemical Physics, 134, pp. 081103/1-4.
  • Deng, J., Gilbert, A. T. B. & Gill, P. M. W. (2010).  Diagnostics of molecular orbital quality.  Canadian Journal of Chemistry, 88, pp. 754-758.
  • Loos, P. F., Gill, P. M. W. (2009).  Two electrons on a hypersphere: a quasi-exactly solvable model.  Physical Review Letters, 103, pp. 241101/1-4.
  • Besley, N. A., Gilbert, A. T. B. & Gill, P. M. W. (2009).  Self-consistent-field calculations of core excited states.  Journal of Chemical Physics, 130, pp. 124308/1-7.
  • Gilbert, A. T. B., Besley, N. A. & Gill, P. M. W. (2008).  Self-consistent field calculations of excited states using the Maximum Overlap Method (MOM).  Journal of Physical Chemistry A, 112, pp. 13164-13171.

Updated:  28 March 2017/Responsible Officer:  Director, RSC/Page Contact:  Web Admin, RSC