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Energy switching approach to potential surfaces. II. Two-valued function for the water molecule
A recently proposed energy switching scheme is used to improve the two-valued many-body expansion potential energy surface of Murrell, Carter, Mills, and Guest [Mol. Phys. 42, 605 (1981)] for H2O by m...
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The Cotton-Mouton effect of liquid water. Part I: The dielectric continuum model
We present a gauge-origin independent method for calculating the electric-field dependence of the molecular magnetizability—that is, the hypermagnetizability, related to the Cotton–Mouton Ef...

Fast, accurate semiempirical molecular orbital calculations for macromolecules

J. Chem. Phys. 107, 879 (1997); doi:10.1063/1.474386

Issue Date: 15 July 1997

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Steven L. Dixon and Kenneth M. Merz, Jr.
Department of Chemistry, 152 Davey Laboratory, The Pennsylvania State University, University Park, Pennsylvania 16802
A detailed review of the semiempirical divide-and-conquer (D&C) method is given, including a new approach to subsetting, which involves dual buffer regions. Comparisons are drawn between this method and other semiempirical macromolecular schemes. D&C calculations are carried out using a basic 32 Mbyte memory workstation on a variety of peptide systems, including proteins containing up to 1960 atoms. Aspects of storage and SCF convergence are addressed, and parallelization of the D&C algorithm is discussed. ©1997 American Institute of Physics.
History: Received 28 January 1997; accepted 9 April 1997
Permalink: http://link.aip.org/link/?JCPSA6/107/879/1
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KEYWORDS and PACS

Keywords
PACS
  • 36.20.-r
    Studies of special atoms, molecules, and their ions; clusters Macromolecules and polymer 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
  • 87.15.-v
    Biological and medical physics Molecular biophysics
  • YEAR: 1996-97

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
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