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

Abstract

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 λ if the nodal surface depends on λ.