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PubMed · 16902710

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·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·Weimin Zhang·Alexis T Bell·Arup K Chakraborty·Daniel M Chipman·Frerich J Keil·Arieh Warshel·Warren J Hehre·Henry F Schaefer·Jing Kong·Anna I Krylov·Peter M W Gill·Martin Head-Gordon
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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.

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AlgorithmsBiophysicsCluster AnalysisElectronsMagnetic Resonance SpectroscopyModels, ChemicalQuantum TheoryThermodynamicsJournal ArticleResearch Support, N.I.H., ExtramuralResearch Support, Non-U.S. Gov'tResearch Support, U.S. Gov't, Non-P.H.S.Review

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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, 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, Weimin Zhang, Alexis T Bell, Arup K Chakraborty, Daniel M Chipman, Frerich J Keil, Arieh Warshel, Warren J Hehre, Henry F Schaefer, Jing Kong, Anna I Krylov, Peter M W Gill, Martin Head-Gordon. 2006-06-12. Advances in methods and algorithms in a modern quantum chemistry program package.. https://doi.org/10.1039/b517914a

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