QMC-SW: A simple workflow for quantum Monte Carlo calculations in chemistry

Abstract

With constant improvements in the speed of computers, the importance of Quantum Monte Carlo (QMC) in chemistry is destined to increase substantially in the next decades, for both benchmark and routine calculations. The accessibility of QMC methods, however, is currently limited by the unintuitive requirements to run most modern QMC codes, and by their sometimes-complicated connections with pre-existing quantum chemistry codes. We present QMC-SW, a Quantum Monte Carlo Snakemake Workflow that automates QMC calculations using the CASINO program, with trial wave functions generated by popular quantum chemistry software, such as ORCA and Q-Chem. A validation of the workflow is also presented, using calculations on atomic and molecular systems. Keywords: Quantum Monte Carlo, Computational chemistry, Benchmark calculations