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

Journal Article · Thu Jan 22 04:00:00 EST 2015 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4906643· OSTI ID:22390879

Piecuch, Piotr; Li, Wei; Lutz, Jesse J. ^[1]; Włoch, Marta ^[2]; Gour, Jeffrey R. ^[3]

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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)

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.

• OSTI ID: 22390879
• Journal Information: AIP Conference Proceedings, Journal Name: AIP Conference Proceedings Journal Issue: 1 Vol. 1642; ISSN APCPCS; ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ACCURACY
ATOMS
CAPTURE
CHEMICAL REACTIONS
ELECTRON CORRELATION
ELECTRONS
EQUATIONS OF MOTION
EXCITATION
RENORMALIZATION
VALENCE