Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 128, Issue 11, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.2890722
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A simple method is presented which ensures the electron-nucleus cusp condition is satisfied by the Slater-Jastrow wavefunctions commonly employed in quantum Monte Carlo simulations. The method is applied in variational energy calculations of the neon atom and a selection of molecules using both Gaussian and Slater basis sets. In addition, we discuss the relationship between the electron-nucleus cusps and the variance of forces, and investigate the sensitivity of forces to the quality of the cusps for various diatomic molecules. (c) 2008 American Institute of Physics.
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