Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 150, Issue 11, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.5090346
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Funding
- U.S. Department of Energy [DE-FG02-01ER15228]
- National Science Foundation [CHE-1763371]
- Molecular Sciences Software Institute
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The recently proposed idea of identifying the most important higher-than-doubly excited determinants in the ground-state coupled-cluster (CC) calculations through stochastic configuration interaction Quantum Monte Carlo propagations [J. E. Deustua et al., Phys. Rev. Lett. 119, 223003 (2017)] is extended to excited electronic states via the equation-of-motion (EOM) CC methodology. The advantages of the new approach are illustrated by calculations aimed at recovering the ground- and excited-state energies of the CH+ molecule at the equilibrium and stretched geometries resulting from the EOMCC calculations with a full treatment of singles, doubles, and triples. Published under license by AIP Publishing.
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