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Interaction second virial coefficients from a recent H2–CO potential energy surface
Interaction second virial coefficients for mixtures of hydrogen and CO are computed from a recent rigid rotor potential energy surface [J. Chem. Phys. 108, 3554 (1998)]. The calculations include the m...
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Response to "Comment on `Quantum Monte Carlo study of the dipole moment of CO' " [J. Chem. Phys. 112, 4419 (2000)]
In our previous publication we have mistakenly claimed that the applicability of the Hellmann–Feynman theorem in fixed-node quantum Monte Carlo calculations is not subject to the manner how the n...

Comment on "Quantum Monte Carlo study of the dipole moment of CO" [J. Chem. Phys. 110, 11700 (1999)]

J. Chem. Phys. 112, 4419 (2000); doi:10.1063/1.480990

Issue Date: 1 March 2000

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K. C. Huang, R. J. Needs, and G. Rajagopal
Cavendish Laboratory, University of Cambridge, Madingley Road, Cambridge CB3 0HE, United Kingdom
Recently Schautz and Flad concluded that the Hellmann–Feynman theorem holds within the fixed-node diffusion quantum Monte Carlo (DMC) method. We show that the Hellmann–Feynman expression is not in general equal to the derivative of the DMC energy with respect to some parameter lambda if the nodal surface depends on lambda. ©2000 American Institute of Physics.  
History: Received 1 October 1999; accepted 8 December 1999
Permalink: http://link.aip.org/link/?JCPSA6/112/4419/1
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EDITORIALLY RELATED

  1. Response to "Comment on `Quantum Monte Carlo study of the dipole moment of CO' " [J. Chem. Phys. 112, 4419 (2000)]
    F. Schautz et al.
    J. Chem. Phys. 112, 4421 (2000)
  2. Quantum Monte Carlo study of the dipole moment of CO
    F. Schautz et al.
    J. Chem. Phys. 110, 11700 (1999)

KEYWORDS and PACS

Keywords
PACS
  • 33.15.Kr
    Molecular properties and interactions with photons Properties of molecules and molecular ions Electric and magnetic moments (and derivatives), polarizability, and magnetic susceptibility
  • 31.15.-p
    Electronic structure of atoms, molecules and their ions: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)
  • YEAR: 2000

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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REFERENCES (8)
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  2. D. M. Ceperley and M. H. Kalos, in Monte Carlo Methods in Statistical Physics, edited by K. Binder (Springer, Berlin, 1979);
    3. K. E. Schmidt and M. H. Kalos, in Monte Carlo Methods in Statistical Physics II, edited by K. Binder (Springer, Berlin, 1984).
  3. B. L. Hammond, W. A. Lester, Jr., and P. J. Reynolds, Monte CarloMethods in Ab Initio Quantum Chemistry (World Scientific, Singapore, 1994).
  4. P. J. Reynolds, D. M. Ceperley, B. J. Alder, and W. A. Lester, Jr., J. Chem. Phys. 77, 5593 (1982).
  5. J. B. Anderson, J. Chem. Phys. 63, 1499 (1975).
  6. J. B. Anderson, J. Chem. Phys. 65, 4121 (1976).
  7. D. M. Ceperley, J. Stat. Phys. 63, 1237 (1991). [Inspec] [ISI]
  8. W. M. C. Foulkes, R. Q. Hood, and R. J. Needs, Phys. Rev. B 60, 4558 (1999).

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