Journal ArticleDOI
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,Alexander J. 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 S. Kedziora,Rustam Z. Khalliulin,Phil Klunzinger,Aaron M. Lee,Michael S. Lee,WanZhen Liang,Itay Lotan,Nikhil Nair,Baron Peters,Emil 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 Gill,Martin Head-Gordon,Martin Head-Gordon +68 more
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TLDR
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.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.read more
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Journal ArticleDOI
Multiwfn: a multifunctional wavefunction analyzer.
Tian Lu,Feiwu Chen +1 more
TL;DR: Five practical examples involving a wide variety of systems and analysis methods are given to illustrate the usefulness of Multiwfn, a multifunctional program for wavefunction analysis.
Journal ArticleDOI
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
Jeng-Da Chai,Martin Head-Gordon +1 more
TL;DR: The re-optimization of a recently proposed long-range corrected hybrid density functional, omegaB97X-D, to include empirical atom-atom dispersion corrections yields satisfactory accuracy for thermochemistry, kinetics, and non-covalent interactions.
Journal ArticleDOI
CHARMM: the biomolecular simulation program.
Bernard R. Brooks,Charles L. Brooks,Alexander D. MacKerell,Lennart Nilsson,Robert J. Petrella,Benoît Roux,Youngdo Won,Georgios Archontis,Christian Bartels,Stefan Boresch,Amedeo Caflisch,Leo S. D. Caves,Qiang Cui,Aaron R. Dinner,Michael Feig,Stefan Fischer,Jiali Gao,Milan Hodošček,Wonpil Im,K. Kuczera,Themis Lazaridis,Jianpeng Ma,V. Ovchinnikov,Emanuele Paci,Richard W. Pastor,Carol Beth Post,Jingzhi Pu,M. Schaefer,Bruce Tidor,Richard M. Venable,H. L. Woodcock,Xiongwu Wu,Wei Yang,Darrin M. York,Martin Karplus,Martin Karplus +35 more
TL;DR: An overview of the CHARMM program as it exists today is provided with an emphasis on developments since the publication of the original CHARMM article in 1983.
Journal Article
Long-Range Corrected Hybrid Density Functionals with Damped Atom-Atom Dispersion Corrections
TL;DR: Chai and Head-Gordon as discussed by the authors proposed a long-range corrected (LC) hybrid density functional with Damped Atom-Atom Dispersion corrections, which is called ωB97X-D.
References
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Journal ArticleDOI
High-order determinantal equation-of-motion coupled-cluster calculations for electronic excited states
TL;DR: In this paper, a general-order equation-of-motion coupled-cluster (EOM-CC) method was proposed for computing the excitation energies of molecules at any given pair of orders (m and n ) of the cluster operator and the linear excitation operator.
Journal ArticleDOI
A general parallel sparse-blocked matrix multiply for linear scaling SCF theory
TL;DR: A general approach to the parallel sparse-blocked matrix–matrix multiply is developed in the context of linear scaling self-consistent-field (SCF) theory and the data-parallel message passing method uses non-blocking communication to overlap computation and communication.
Journal ArticleDOI
Fock matrix dynamics
Peter Pulay,Géza Fogarasi +1 more
TL;DR: In this article, an efficient method for direct ab initio Born-Oppenheimer molecular dynamics is proposed based on extrapolating the Fock matrices from previous time steps to provide a start for the SCF procedure.
Journal ArticleDOI
Generalized valence bond solutions from a constrained coupled cluster method
TL;DR: In this paper, the Hartree-Fock wave function is cast into a coupled cluster form with the coupled cluster operator constrained to intrabond double excitations and the active orbital space is simultaneously optimized to produce the lowest energy.
Journal ArticleDOI
Second-order Møller–Plesset calculations with dual basis sets
Krzysztof Wolinski,Peter Pulay +1 more
TL;DR: In this article, a second-order Moller-Plesset program was developed which allows the use of a large basis set for the pair correlation functions and a more modest one for the self-consistent field (SCF) orbitals.