Advances in methods and algorithms in a modern quantum chemistry program package.

@article{Shao2006AdvancesIM,
  title={Advances in methods and algorithms in a modern quantum chemistry program package.},
  author={Y. Shao and L. F. Molnar and Yousung Jung and J. Kussmann and C. Ochsenfeld and Shawn T. Brown and A. Gilbert and L. Slipchenko and S. Levchenko and D. P. O’Neill and R. Distasio and Rohini C. Lochan and T. Wang and G. Beran and N. Besley and J. Herbert and C. Lin and T. Van Voorhis and S. Chien and A. Sodt and R. P. Steele and V. Rassolov and P. Maslen and P. Korambath and R. D. Adamson and Brian Austin and J. Baker and E. Byrd and H. Dachsel and R. J. Doerksen and A. Dreuw and B. Dunietz and A. Dutoi and T. Furlani and S. Gwaltney and Andreas Heyden and S. Hirata and Chao-Ping Hsu and G. Kedziora and Rustam Z Khalliulin and P. Klunzinger and Aaron M. Lee and Michael S. Lee and W. Liang and Itay Lotan and N. Nair and B. Peters and E. Proynov and P. Pieniazek and Y. M. Rhee and Jim Ritchie and E. Rosta and C. Sherrill and Andrew C. Simmonett and Joseph E Subotnik and H. Woodcock and Weimin Zhang and A. Bell and A. Chakraborty and D. Chipman and F. Keil and A. Warshel and W. Hehre and H. Schaefer and Jing Kong and A. Krylov and P. Gill and M. Head-Gordon},
  journal={Physical chemistry chemical physics : PCCP},
  year={2006},
  volume={8 27},
  pages={
          3172-91
        }
}
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… Expand
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