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Higher-order equation-of-motion coupled-cluster methods for electron attachment

J. Chem. Phys. 126, 134112 (2007); doi:10.1063/1.2715575

Published 5 April 2007

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Muneaki Kamiya and So Hirata
Quantum Theory Project, Department of Chemistry, University of Florida, Gainesville, Florida 32611-8435
High-order equation-of-motion coupled-cluster methods for electron attachment (EA-EOM-CC) have been implemented with the aid of the symbolic algebra program TCE into parallel computer programs. Two types of size-extensive truncation have been applied to the electron-attachment and cluster excitation operators: (1) the electron-attachment operator truncated after the 2p-1h, 3p-2h, or 4p-3h level in combination with the cluster excitation operator after doubles, triples, or quadruples, respectively, defining EA-EOM-CCSD, EA-EOM-CCSDT, or EA-EOM-CCSDTQ; (2) the combination of up to the 3p-2h electron-attachment operator and up to the double cluster excitation operator [EA-EOM-CCSD(3p-2h)] or up to 4p-3h and triples [EA-EOM-CCSDT(4p-3h)]. These methods, capable of handling electron attachment to open-shell molecules, have been applied to the electron affinities of NH and C2, the excitation energies of CH, and the spectroscopic constants of all these molecules with the errors due to basis sets of finite sizes removed by extrapolation. The differences in the electron affinities or excitation energies between EA-EOM-CCSD and experiment are frequently in excess of 2  eV for these molecules, which have severe multideterminant wave functions. Including higher-order operators, the EA-EOM-CC methods predict these quantities accurate to within 0.01  eV of experimental values. In particular, the 3p-2h electron-attachment and triple cluster excitation operators are significant for achieving this accuracy. ©2007 American Institute of Physics
History: Received 8 December 2006; accepted 16 February 2007; published 5 April 2007
Permalink: http://link.aip.org/link/?JCPSA6/126/134112/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.15.Dv
    Coupled cluster theory (atoms and molecules)
  • 34.80.Lx
    Electron–ion recombination and electron attachment
  • 33.15.Ry
    Molecular ionization potentials, electron affinities, molecular core binding energy
  • 34.80.Gs
    Molecular excitation and ionization by electron impact
  • 02.70.Wz
    Symbolic computation (computer algebra)
  • YEAR: 2007

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ISSN:
0021-9606 (print)   1089-7690 (online)
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