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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Structural Isomers of Ti2O4 and Zr2O4 Anions Identified by Slow Photoelectron Velocity-Map Imaging Spectroscopy
TL;DR: Slow photoelectron velocity-map imaging (SEVI) spectroscopy of cryogenically cooled, mass-selected anions yields photoelectrons spectra with submillielectronvolt resolution, revealing extensive and well-resolved vibrational progressions.
Journal ArticleDOI
Observation of π-hole interactions in the solid state structures of three new copper(II) complexes with a tetradentate N4 donor Schiff base: Exploration of their cytotoxicity against MDA-MB 468 cells
Samim Khan,Abdulla Al Masum,Md. Maidul Islam,Michael G. B. Drew,Antonio Bauzá,Antonio Frontera,Shouvik Chattopadhyay +6 more
TL;DR: In this article, a new mononuclear copper(II) complex, [CuL(ClO4)2]·CH3CN (1) has been synthesized from a symmetrical tetradentate di-Schiff base, N,N′-bis(1-pyridin-2-yl-ethylidene)-2,2-dimethylpropane-1,3-diamine (L) and characterized by X-ray crystallography.
Journal ArticleDOI
What Governs the Proton Ordering in Ice XV
TL;DR: In this paper, higher-level fragment-based second-order perturbation theory (MP2) and coupled cluster theory (CCSD(T)) electronic structure calculations reveal a close competition between the structure with the strongest local hydrogen bonding (Cc) and the one with the most favorable "delocalized" hydrogen bond cooperativity effects (P1), with the latter being preferred by ∼ 0.4 kJ/mol per molecule.
Journal ArticleDOI
Exploring the Limits of Density Functional Approximations for Interaction Energies of Molecular Precursors to Organic Electronics
TL;DR: A database of neutral (Pi29n) and radical (Orel26rad) dimer complexes that represent binding energies between organic functional units that are used to test approximate electronic structure methods is introduced.
Journal ArticleDOI
Atomic-level study of the effects of O4 molecules on the structural properties of protofibrillar Aβ trimer: β-sheet stabilization, salt bridge protection, and binding mechanism.
TL;DR: This work reveals the detailed stabilization mechanism of protofibrillar Aβ oligomers by O4 and may provide novel insight into the development of drug candidates against AD.
References
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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.