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Quantum Monte Carlo study of porphyrin transition metal complexes

J. Chem. Phys. 129, 085103 (2008); doi:10.1063/1.2966003

Published 29 August 2008

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Jun Koseki,1 Ryo Maezono,2,3 Masanori Tachikawa,1,3 M. D. Towler,4 and R. J. Needs4
1Quantum Chemistry Division, Graduate School of Science, Yokohama City University, Seto 22-2, Kanazawa-ku, Yokohama 236-0027, Japan
2Japan Advanced Institute of Science and Technology, School of Information Science, Asahidai 1-1, Nomi, Ishikawa 923-1292, Japan
3Precursory Research for Embryonic Science and Technology, Japan Science and Technology Agency, Kawaguchi, Saitama, Japan
4TCM Group, Cavendish Laboratory, University of Cambridge, J J Thomson Avenue, Cambridge, CB3 0HE, United Kingdom
Diffusion quantum Monte Carlo (DMC) calculations for transition metal (M) porphyrin complexes (MPo, M=Ni,Cu,Zn) are reported. We calculate the binding energies of the transition metal atoms to the porphin molecule. Our DMC results are in reasonable agreement with those obtained from density functional theory calculations using the B3LYP hybrid exchange-correlation functional. Our study shows that such calculations are feasible with the DMC method. ©2008 American Institute of Physics
History: Received 20 May 2008; accepted 9 July 2008; published 29 August 2008
Permalink: http://link.aip.org/link/?JCPSA6/129/085103/1
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KEYWORDS and PACS

Keywords
PACS
  • 87.15.Fh
    Bonding of biomolecules; mechanisms of bond breakage
  • 87.14.E-
    Proteins
  • 87.15.ak
    Monte Carlo simulations in molecular biophysics
  • YEAR: 2008

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