Accurate Reduced-Cost CCSD(T) Energies: Parallel Implementation, Benchmarks, and Large-Scale Applications
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DOI: 10.1021/acs.jctc.0c01077
Abstract: The accurate and systematically improvable frozen natural orbital (FNO) and natural auxiliary function (NAF) cost-reducing approaches are combined with our recent coupled-cluster singles, doubles, and perturbative triples [CCSD(T)] implementations. Both of the closed- and open-shell… read more here.
Keywords: large scale; scale applications; ccsd; accurate reduced ... See more keywords