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Article
Analytic Second Derivative of the Energy for Density Functional Theory Based on the Three-Body Fragment Molecular Orbital Method
Journal of Chemical Physics
  • Hiroya Nakata, Tokyo Institute of Technology
  • Dmitri G. Fedorov, National Institute of Advanced Industrial Science and Technology
  • Federico Zahariev, Iowa State University
  • Michael Schmidt, Iowa State University
  • Kazuo Kitaura, Kobe University
  • Mark S. Gordon, Iowa State University
  • Shinichiro Nakamura, RIKEN
Document Type
Article
Disciplines
Publication Version
Published Version
Publication Date
1-1-2015
DOI
10.1063/1.4915068
Abstract

Analytic second derivatives of the energy with respect to nuclear coordinates have been developed for spin restricted density functional theory (DFT) based on the fragment molecular orbital method (FMO). The derivations were carried out for the three-body expansion (FMO3), and the two-body expressions can be obtained by neglecting the three-body corrections. Also, the restricted Hartree-Fock (RHF) Hessian for FMO3 can be obtained by neglecting the density-functional related terms. In both the FMO-RHF and FMO-DFT Hessians, certain terms with small magnitudes are neglected for computational efficiency. The accuracy of the FMO-DFT Hessian in terms of the Gibbs free energy is evaluated for a set of polypeptides and water clusters and found to be within 1 kcal/mol of the corresponding full (non-fragmented) ab initio calculation. The FMO-DFT method is also applied to transition states in SN2 reactions and for the computation of the IR and Raman spectra of a small Trp-cage protein (PDB: 1L2Y). Some computational timing analysis is also presented.

Comments

The following article appeared in Journal of Chemical Physics 142 (2015): 124101, and may be found at doi:10.1063/1.4915068.

Rights
Copyright 2015 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
Copyright Owner
American Institute of Physics
Language
en
File Format
application/pdf
Citation Information
Hiroya Nakata, Dmitri G. Fedorov, Federico Zahariev, Michael Schmidt, et al.. "Analytic Second Derivative of the Energy for Density Functional Theory Based on the Three-Body Fragment Molecular Orbital Method" Journal of Chemical Physics Vol. 142 (2015) p. 1 - 10
Available at: http://works.bepress.com/mark_gordon/370/