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Quantum simulations of energy transfer and state-to-state transitions in collision of an atom with a large anharmonic cluster: He+Ar13
A time-dependent self-consistent field approach is used to simulate a He atom colliding with an Ar13 cluster. Direct energy transfer during the collision, and energy redistribution among the vibration...
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Improving harmonic vibrational frequencies calculations in density functional theory

J. Chem. Phys. 106, 10175 (1997); doi:10.1063/1.474047

Issue Date: 22 June 1997

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R. Eric Stratmann, John C. Burant, and Gustavo E. Scuseria
Department of Chemistry, Rice Quantum Institute, and Center for Nanoscale Science and Technology, Rice University, Houston, Texas 77005-1892

Michael J. Frisch
Lorentzian, Inc., 140 Washington Avenue, North Haven, Connecticut 06473
Using a previously introduced weight scheme, microbatching, and grid compression [R. E. Stratmann, G. E. Scuseria and M. J. Frisch, Chem. Phys. Lett. 257, 213 (1996)], we significantly speed up the numerical integration of the exchange-correlation contribution to the Coupled-Perturbed Kohn–Sham equations. In addition, we find that the nature of the integrand is such that it is possible to employ substantially fewer grid points in the quadrature and to use the Gaussian very Fast Multipole Method (GvFMM) with very short multipole expansions for the Coulomb contribution, with negligible loss in accuracy. As a representative example, the computational demand for the exchange-correlation portion of a coronene (C24H12) frequency calculation with a 3-21G basis is reduced by more than one order of magnitude. The overall speed up achieved in this calculation is between a factor of 4 to 6, depending on the specific functional. We also present sample calculations using polarized bases, gradient-corrected functionals, and on even larger systems (C54H18 and C96H24), to illustrate the various effects and improvements that we have accomplished. ©1997 American Institute of Physics.
History: Received 24 December 1996; accepted 17 March 1997
Permalink: http://link.aip.org/link/?JCPSA6/106/10175/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.15.Ew
    Electronic structure of atoms, molecules and their ions: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Density-functional theory
  • 33.20.Tp
    Molecular properties and interactions with photons Molecular spectra Vibrational analysis
  • 33.15.Mt
    Molecular properties and interactions with photons Properties of molecules and molecular ions Rotation, vibration, and vibrationrotation constants
  • 31.25.Qm
    Electronic structure of atoms, molecules and their ions: theory Electron correlation calculations for atoms and molecules Electron-correlation calculations for polyatomic molecules
  • 31.15.Ne
    Electronic structure of atoms, molecules and their ions: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Self-consistent-field methods
  • 31.25.-v
    Electronic structure of atoms, molecules and their ions: theory Electron correlation calculations for atoms and molecules
  • YEAR: 1996-97

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

REFERENCES (24)
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