Abstract

The quantum Monte Carlo (QMC) method is a modern many-body computational methodology which proves very successful for the studies of systems with pronounced electron correlation effects. We describe basic procedures necessary to achieve chemical accuracy (1 kcal/mol) in the estimation of energy differences. In order to extend the capabilities of our QMC procedure, we recently initiated a new development aimed at the evaluation of interatomic forces in molecular systems within the QMC framework. Here we present our current progress and preliminary results.

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