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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Mechanistic studies of the rhodium-catalyzed direct C-H amination reaction using azides as the nitrogen source.
TL;DR: The present study provides mechanistic details of the direct C-H amination reaction, which bears both aspects of the inner- and outer-sphere paths within a catalytic cycle.
Journal ArticleDOI
Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitals
TL;DR: This second generation ALMO-EDA is variational and employs valid antisymmetric electronic wavefunctions to produce all five contributions listed above, and all have non-trivial complete basis set limits.
Journal ArticleDOI
Gap renormalization of molecular crystals from density-functional theory
Sivan Refaely-Abramson,Sahar Sharifzadeh,Manish Jain,Roi Baer,Jeffrey B. Neaton,Leeor Kronik +5 more
TL;DR: In this paper, the scalar dielectric constant was introduced to capture the fundamental gap renormalization due to electronic polarization in molecular crystals, and a new screened range-separated hybrid functional was proposed.
Journal ArticleDOI
Advances in Methods and Algorithms in a Modern Quantum Chemistry Program Package
Journal ArticleDOI
Optimized spin-component scaled second-order Møller-Plesset perturbation theory for intermolecular interaction energies
TL;DR: In this article, the optimal set of scaling parameters that minimize the error between spin-component scaled (SCS-MP2) and scaled opposite spin (SOS-MP 2) theories and CCSD(T) in computing intermolecular binding energies were determined using multivariate linear least squares analysis.
References
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Journal ArticleDOI
Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
Journal ArticleDOI
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
TL;DR: In this paper, a detailed study of correlation effects in the oxygen atom was conducted, and it was shown that primitive basis sets of primitive Gaussian functions effectively and efficiently describe correlation effects.
疟原虫var基因转换速率变化导致抗原变异[英]/Paul H, Robert P, Christodoulou Z, et al//Proc Natl Acad Sci U S A
TL;DR: PfPMP1)与感染红细胞、树突状组胞以及胎盘的单个或多个受体作用,在黏附及免疫逃避中起关键的作�ly.
Journal ArticleDOI
General atomic and molecular electronic structure system
Michael W. Schmidt,Kim K. Baldridge,Jerry A. Boatz,Steven T. Elbert,Mark S. Gordon,Jan H. Jensen,Shiro Koseki,Nikita Matsunaga,Kiet A. Nguyen,Shujun Su,Theresa L. Windus,Michel Dupuis,John A. Montgomery +12 more
TL;DR: A description of the ab initio quantum chemistry package GAMESS, which can be treated with wave functions ranging from the simplest closed‐shell case up to a general MCSCF case, permitting calculations at the necessary level of sophistication.