Pair Natural Orbital Equation-of-Motion Coupled-Cluster Method for Core Binding Energies: Theory, Implementation, and Benchmark
Rakesh Pant, Santosh Ranga, Arnab Bachhar, Achintya Kumar Dutta
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.
Topics & Concepts
Coupled clusterAtomic orbitalCluster (spacecraft)ComputationBenchmark (surveying)Core (optical fiber)Equations of motionValence (chemistry)Natural bond orbitalPhysicsScalingComputer scienceStatistical physicsMoleculeAlgorithmQuantum mechanicsMathematicsGeometryOpticsProgramming languageGeodesyGeographyElectronAdvanced Chemical Physics StudiesMolecular Junctions and NanostructuresCatalytic Processes in Materials Science