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Title: Dealing with chemical reaction pathways and electronic excitations in molecular systems via renormalized and active-space coupled-cluster methods

Coupled-cluster (CC) theory has become the de facto standard for high-accuracy molecular calculations, but the widely used CC and equation-of-motion (EOM) CC approaches, such as CCSD(T) and EOMCCSD, have difficulties with capturing stronger electron correlations that characterize multi-reference molecular problems. This presentation demonstrates that many of these difficulties can be addressed by exploiting the completely renormalized (CR) CC and EOMCC approaches, such as CR-CC(2,3), CR-EOMCCSD(T), and CR-EOMCC(2,3), and their local correlation counterparts applicable to systems with hundreds of atoms, and the active-space CC/EOMCC approaches, such as CCSDt and EOMCCSDt, and their extensions to valence systems via the electron-attached and ionized formalisms.
Authors:
; ;  [1] ;  [2] ;  [3]
  1. Department of Chemistry, Michigan State University, East Lansing, MI 48824 (United States)
  2. Department of Chemistry, Michigan Technological University, Houghton, Michigan 49931 (United States)
  3. Department of Chemistry, Michigan State University, East Lansing, MI 48824, USA and Department of Chemistry, Stanford University, Stanford, California 94305 (United States)
Publication Date:
OSTI Identifier:
22390879
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1642; Journal Issue: 1; Conference: ICCMSE-2010: International Conference of Computational Methods in Sciences and Engineering 2010, Kos (Greece), 3-8 Oct 2010; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ACCURACY; ATOMS; CAPTURE; CHEMICAL REACTIONS; ELECTRON CORRELATION; ELECTRONS; EQUATIONS OF MOTION; EXCITATION; RENORMALIZATION; VALENCE