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Efficient protocol for quantum Monte Carlo calculations of hydrogen abstraction barriers: Application to methanol

Swann, Ellen T.; Coote, Michelle; Barnard, Amanda S.; Per, Manolo C.

Description

Accurate calculation of hydrogen abstraction reaction barriers is a challenging problem, often requiring high level quantum chemistry methods that scale poorly with system size. Quantum Monte Carlo (QMC) methods provide an alternative approach that exhibit much better scaling, but these methods are still computationally expensive. We describe approaches that can significantly reduce the cost of QMC calculations of barrier heights, using the hydrogen abstraction of methanol by a hydrogen atom as...[Show more]

CollectionsANU Research Publications
Date published: 2017
Type: Journal article
URI: http://hdl.handle.net/1885/114375
Source: International Journal of Quantum Chemistry
DOI: 10.1002/qua.25361

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