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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Structure and optical properties of core-shell bimetallic AgnNin clusters: Comparison with pure silver and nickel clusters
TL;DR: The d electrons of nickel atoms are found to play a crucial role in the optical transitions in Ni-rich systems.
Journal ArticleDOI
Coupled-cluster and many-body perturbation study of energies, structures, and phonon dispersions of solid hydrogen fluoride†
TL;DR: In this paper, a linear scaling electron correlation method based on a truncated many-body expansion of the energies of molecular crystals has been applied to solid hydrogen fluoride and the energies, structures, harmonic, and anharmonic frequencies of the infrared-and/or Raman-active vibrations, phonon dispersions, and inelastic neutron scattering (INS) of the solid have been simulated employing an infinite, periodic, one-dimensional zigzag hydrogen-bonded chain model.
Journal ArticleDOI
Cyclometallated platinum(II) complexes containing NHC ligands: synthesis, characterization, photophysics and their application as emitters in OLEDs
Anastasia I. Solomatina,Dmitry V. Krupenya,Vladislav V. Gurzhiy,I Zlatkin,Anatoly P. Pushkarev,Mikhail N. Bochkarev,Nicholas A. Besley,Elena Bichoutskaia,Sergey P. Tunik +8 more
TL;DR: Analysis of the spectroscopic data together with the density functional theory (DFT) and time-dependent densityfunctional theory (TDDFT%) calculations clearly support this assignment and show negligible contribution of the auxiliary ligands to the emissive excited states.
Journal ArticleDOI
The effect of oxidation on the electronic structure of the green fluorescent protein chromophore
Evgeny Epifanovsky,Igor V. Polyakov,Bella L. Grigorenko,Alexander V. Nemukhin,Anna I. Krylov +4 more
TL;DR: Results suggest that the doubly oxidized species may be responsible for oxidative redding of green fluorescent protein and the proposed mechanism involves two-step oxidation via electronically excited states and is consistent with the available experimental information.
Journal ArticleDOI
The structure of the protonated adenine dimer by infrared multiple photon dissociation spectroscopy and electronic structure calculations.
TL;DR: The infrared multiple photon dissociation (IRMPD) spectrum of electrosprayed adenine proton-bound dimers were recorded in the gas-phase inside the cell of a Fourier transform ion cyclotron resonance spectrometer coupled to a tunable optical parametric oscillator/amplifier infrared laser.
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.