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

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

doi:10.1039/B517914A

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

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

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^a See Acknowledgements

^b Department of Chemistry, University of California, Berkeley, USA

^c Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, USA
E-mail: mhg@cchem.berkeley.edu

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.

This article is part of the themed collection: RACI100: Celebrating Australian Chemistry

Physical Chemistry Chemical Physics

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

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