Annual reports in computational chemistry. 11 by David A. Dixon

By David A. Dixon

Annual experiences in Computational Chemistry presents well timed and demanding stories of significant themes in computational chemistry as utilized to all chemical disciplines. subject matters lined comprise quantum chemistry, molecular mechanics, strength fields, chemical schooling, and functions in educational and commercial settings. concentrating on the newest literature and advances within the box, every one article covers a selected subject of value to computational chemists.

  • Quantum chemistry
  • Molecular mechanics
  • Force fields
  • Chemical schooling and functions in educational and commercial settings

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The chapter is organized by providing first an introduction of the relevance of van der Waals interactions and the difficulties of common density functionals to describe these forces. V. All rights reserved. 37 j 38 Joaquín Calbo et al. eventually give rise to the most modern formulation of the nonlocal density functional VV10 are briefly addressed. Then, an overview of its technical formulation, adjustable parameters, and implementation considerations is given, complemented with recent high-throughput benchmark studies of this approximation, necessarily on dispersiondominated training databases, which are carefully analyzed to highlight its accuracy versus computational trade-offs.

Rev. Lett. 2008, 100, 133002 (4 pages). 27. ; Malkina, O. ; Malkin, V. G. FourComponent Relativistic Density Functional Theory Calculations of NMR Shielding Tensors for Paramagnetic Systems. J. Phys. Chem. A 2013, 117, 14209e14219. 28. ; Autschbach, J. Relativistic Density Functional Calculations of Hyperfine Coupling with Variational versus Perturbational Treatment of Spin-Orbit Coupling. J. Chem. Theory Comput. 2013, 9, 1932e1948. 29. ; Autschbach, J. Scalar Relativistic Computations and Localized Orbital Analysis of Nuclear Hyperfine Coupling and Paramagnetic NMR Chemical Shifts.

Motivated by this pioneering vdW-DF functional, Vydrov and Voorhis introduced slight modifications in the nonlocal correlation kernel that gave rise to the VV09 and VV10 versions of nonlocal correlation density kernels (46,47). In its most modern version (VV10), also known as the nonlocal approximation (NL) in quantum chemistry contexts, Vydrov and Voorhis employed a particularly simple expression for the nonlocal DF correlation kernel and introduced a new parameter to avoid the possible doublecounting of the dispersion or vdW energy at short-range distances due to the standard (semi)local correlation DF used.

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