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Pair Natural Orbital Equation-of-Motion Coupled-Cluster Method for Core Binding Energies: Theory, Implementation, and Benchmark
Journal
Journal of Chemical Theory and Computation
ISSN
15499618
Date Issued
2022-08-09
Author(s)
Pant, Rakesh
Ranga, Santosh
Bachhar, Arnab
Dutta, Achintya Kumar
Abstract
We present the theory and implementation of a lower scaling core-valence separated equation-of-motion coupled-cluster approach based on domain-based local pair natural orbitals for core binding energies. The accuracy of the new method has been compared with that of the standard equation-of-motion coupled-cluster method and experimentally measured results. The use of pair natural orbitals significantly reduces the computation cost and can be applied to large molecules.