Equation-of-Motion MLCCSD and CCSD-in-HF Oscillator Strengths and Their Application to Core Excitations
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DOI: 10.1021/acs.jctc.0c00707
Abstract: We present an implementation of equation-of-motion oscillator strengths for the multilevel CCSD (MLCCSD) model where CCS is used as the lower level method (CCS/CCSD). In this model, the double excitations of the cluster operator are… read more here.
Keywords: oscillator strengths; core; mlccsd ccsd; core excitations ... See more keywords
Reduced-Cost Second-Order Algebraic-Diagrammatic Construction Method for Core Excitations
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.3c00101
Abstract: Our reduced-cost scheme [J. Chem. Phys.2018, 148, 094111] based on the frozen virtual natural orbital and natural auxiliary function approaches is extended to core excitations. The efficiency of the approximation is presented for the second-order… read more here.
Keywords: order algebraic; core; core excitations; reduced cost ... See more keywords