(T) Correction for Multicomponent Coupled-Cluster Theory for a Single Quantum Proton
Dylan Fowler, Kurt R. Brorsen
Abstract
(T) and [T] perturbative corrections are derived for multicomponent coupled-cluster theory with single and double excitations (CCSD). Benchmarking for systems with a single quantum proton shows that multicomponent CCSD methods that include perturbative corrections are more accurate than multicomponent CCSD for the calculation of proton affinities and absolute energies. An approximation is introduced that includes only (T) or [T] contributions from mixed electron-nuclear excitations.
Topics & Concepts
Coupled clusterProtonPhysicsCluster (spacecraft)QuantumBenchmarkingQuantum mechanicsMoleculeComputer scienceProgramming languageMarketingBusinessAdvanced Chemical Physics StudiesAdvanced NMR Techniques and ApplicationsAtomic and Molecular Physics