Mail:
Dept. of Chemistry
Ohio State University
100 W. 18th Ave.
Columbus, OH 43210
Office:
412 CBEC
Email:
herbert@
chemistry.ohio-state.edu
Advances in methods and algorithms in a modern quantum chemistry program package
Y. Shao, L. F. Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert,
L. V. Slipchenko, S. V. Levchenko, D. P. O'Neill, R. A. DiStasio Jr., R. C. Lochan, T. Wang,
G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt,
R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker,
E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani,
S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, R. Z. Khalliulin, P. Klunzinger,
A. M. Lee, M. S. Lee, W. Z. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek,
Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik,
H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel,
W. J. Hehre, H. F. Schaefer III, J. Kong, A. I. Krylov, P. M. W. Gill, and M. Head-Gordon
Phys. Chem. Chem. Phys. 8, 3172–3191 (2006)
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.
[DOI]
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