Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 149, Issue 15, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.5055769
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Funding
- Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy [DE-FG02-01ER15228]
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We propose to accelerate convergence toward full configuration interaction (FCI) energetics by using the coupled-cluster approach, in which singly and doubly excited clusters, needed to determine the energy, are iterated in the presence of their three- and four-body counterparts extracted from FCI quantum Monte Carlo (FCIQMC) propagations. Preliminary calculations for the water molecule at the equilibrium and stretched geometries show that we can accurately extrapolate the FCI energetics based on the early stages of FCIQMC propagations. Published by AIP Publishing.
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