2015/07/07 by Jason N. Byrd, Varun Rishi, Byrd, Jason N. +6 · 1 citation
Engineering · Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Molecular Junctions and Nanostructures #Spectroscopy and Quantum Chemical Studies
paper · pdf · doi:10.48550/arxiv.1507.01969
openalex publication_date 2015/07/07 · openalex created_date 2022/10/03 · openalex updated_date 2026/07/28
A new perturbative approach to canonical equation-of-motion coupled-cluster\ntheory is presented using coupled-cluster perturbation theory. A second-order\nM oller-Plesset partitioning of the Hamiltonian is used to obtain the well\nknown equation-of-motion many-body perturbation theory (EOM-MBPT(2)) equations\nand two new equation-of-motion methods based on the linear coupled-cluster\ndoubles (EOM-LCCD) and linear coupled-cluster singles and doubles (EOM-LCCSD)\nwavefunctions. This is achieved by performing a short-circuiting procedure on\nthe MBPT(2) similarity transformed Hamiltonian. These new methods are\nbenchmarked against very accurate theoretical and experimental spectra from 25\nsmall organic molecules. It is found that the proposed methods have excellent\nagreement with canonical EOM-CCSD state for state orderings and relative\nexcited state energies as well as acceptable quantitative agreement for\nabsolute excitation energies compared with the best estimate theory and\nexperimental spectra.\n