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

Document Type


Subject Area(s)

Chemistry, Analytical Chemistry, Engineering, Chemical Engineering


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, NMRchemical 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.


© Physical Chemistry Chemical Physics, 2006, Royal Society of Chemistry

Shao, Y., Molnar, L. F., Jung, Y., Kussmann, J., Ochsenfeld. C., Brown, S. T., Gilbert, A. T. B., Slipchenko, L. V., Levchenko, S. V., O'Neill D. P., DiStasio Jr, R. A., Lochan, R. C., Wang, T., Beran, G. J. O., Besley, N. A., Herbert, J. M., Lin, C. Y., Van Vooris, T., Chein, S. H., Sodt, A., Steele, R. P., Rassolov, V. A., Maslen, P. E., Korambath, P. P., Adamson, R. D., Austin, B., Baker, J., Byrd, E. F. C., Daschel, H., Doerksen, R. J., Dreuw, A., Dunitez, B. D., Dutoi, A. D., Furlani, T. R., Gwaltney, S. R., Heyden, A., Hirata, S., Hsu, C. P., Kedziora, G., Khalliulin, R. Z., Kulnzinger, P., Lee, A. M., Lee, M. S., Liang, W., Lotan, I., Nair, N., Peters, B., Provnov, E. I., Pieniazek, P. A., Rhee, Y. M., Ritchie, J., Rosta, E., Sherrill, C. D., Simmonett, A. C., Subotnik, J. E., Woodcock III, H. L., Zhang, W., Bell, A. T., Chakraborty, A. K., Chipman, D. M., Keil, F. J., Warshel, A., Hehre, W.J., Schaefer III, H. F., Kong, J., Krylov, A. I., Gill, P. M. W., Head-Gordon, M. (2006). Advances in Methods and Algorithms in a Modern Quantum Chemistry Program Package. Physical Chemistry Chemical Physics, 8(27), 3172-3191.