• DOI:10.1039/B517914A
• Corpus ID: 3233309

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={Yihan Shao and Laszlo Fusti Molnar and Yousung Jung and J{\"o}rg Kussmann and Christian Ochsenfeld and Shawn T. Brown and Andrew T. B. Gilbert and Lyudmila V. Slipchenko and Sergey V. Levchenko and Darragh P. O’Neill and Robert A. Distasio and Rohini C. Lochan and Tao Wang and Gregory J. O. Beran and Nicholas A. Besley and John M. Herbert and Ching Yeh Lin and Troy Van Voorhis and Siu-Hung Chien and Alexander J. Sodt and Ryan P. Steele and Vitaly A. Rassolov and Paul E. Maslen and Prakashan P. Korambath and Ross D. Adamson and Brian Austin and Jon Baker and Edward F. C. Byrd and Holger Dachsel and Robert J. Doerksen and Andreas Dreuw and Barry D. Dunietz and Anthony D. Dutoi and Thomas R. Furlani and Steven R. Gwaltney and Andreas Heyden and So Hirata and Chao‐Ping Hsu and Gary S. Kedziora and Rustam Z Khalliulin and P. E. Klunzinger and Aaron M. Lee and Michael S. Lee and Wanzhen Liang and Itay Lotan and Nikhil Nair and Baron Peters and Emil I. Proynov and Piotr A. Pieniazek and Young Min Rhee and Jim Ritchie and Edina Rosta and C. David Sherrill and Andrew C. Simmonett and Joseph E. Subotnik and Henry L. Woodcock and Weimin Zhang and Alexis T. Bell and Arup K. Chakraborty and Daniel M Chipman and Frerich J. Keil and Arieh Warshel and Warren J. Hehre and Henry F. Schaefer and Jing Kong and Anna I. Krylov and Peter M. W. Gill and Martin Head‐Gordon},
  journal={Physical chemistry chemical physics : PCCP},
  year={2006},
  volume={8 27},
  pages={
          3172-91
        }
}

• Y. Shao, L. F. Molnar, +65 authors M. Head‐Gordon
• Published 4 July 2006
• Chemistry
• Physical chemistry chemical physics : PCCP

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.