The Journal of Chemical Physics, Vol. 112, No. 9, pp. 4419–4420, 1 March 2000
©2000 American Institute of Physics. All rights reserved.
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Comment on "Quantum Monte Carlo study of the dipole moment of CO" [J. Chem. Phys. 110, 11700 (1999)]
K. C. Huang,a)R. J. Needs, and G. Rajagopal
Cavendish Laboratory, University of Cambridge, Madingley Road, Cambridge CB3 0HE, United Kingdom
Received: 1 October 1999; accepted: 8 December 1999Recently 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 
if the nodal surface depends on . © 2000 American Institute of Physics. [S0021-9606(00)30609-2]
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