Scheme for adding electron–nucleus cusps to Gaussian orbitals

Ma, A. and Towler, M. D. and Drummond, Neil and Needs, R. J. (2005) Scheme for adding electron–nucleus cusps to Gaussian orbitals. Journal of Chemical Physics, 122 (22). ISSN 1089-7690

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A simple scheme is described for introducing the correct cusps at nuclei into orbitals obtained from Gaussian basis set electronic structure calculations. The scheme is tested with all-electron variational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) methods for the Ne atom, the H2 molecule, and 55 molecules from a standard benchmark set. It greatly reduces the variance of the local energy in all cases and slightly improves the variational energy. This scheme yields a general improvement in the efficiency of all-electron VMC and DMC calculations using Gaussian basis sets.

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Journal Article
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Journal of Chemical Physics
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10 Jul 2012 08:40
Last Modified:
21 Nov 2022 22:29