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Updated: Jan 27, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Accurate excited-state energetics by a combination of Monte Carlo sampling and equation-of-motion coupled-cluster
J Emiliano Deustua1, Stephen H Yuwono1, Jun Shen1
1Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, USA.
Abstract:
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.
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