Scheme for adding electron-nucleus cusps to Gaussian orbitals

Details Scheme for adding electron-nucleus cusps to Gaussian orbitals Scheme for adding electron-nucleus cusps to Gaussian orbitals

2008-01-17

arxiv.org/abs/0801.2742v1

A. Ma et al., J. Chem. Phys. 122, 224322 (2005)

Physics

Computational Physics

Scientific paper

10.1063/1.1940588

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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