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Analytic second derivatives in closed-shell coupled-cluster theory with spin-orbit coupling

J. Chem. Phys. 131, 164113 (2009); doi:10.1063/1.3245954

Published 28 October 2009

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Fan Wang1,2 and Jürgen Gauss2
1College of Chemistry, Sichuan University, Chengdu 610064, People's Republic of China
2Institut für Physikalische Chemie, Universität Mainz, Jakob-Welder-Weg 11, Mainz D-55099, Germany
The theory for geometrical second derivatives of the energy is outlined for the recently suggested two-component coupled-cluster approach using relativistic effective core potentials with spin-orbit coupling included in the post-Hartree–Fock treatment [F. Wang, J. Gauss, and C. van Wüllen, J. Chem. Phys. 129, 064113 (2008)], and an implementation is reported at the coupled-cluster singles and doubles (CCSD) level as well as at the CCSD level augmented by a perturbative treatment of triple excitations [CCSD(T)]. The applicability of the developed analytic second-derivative techniques is demonstrated by computing harmonic and fundamental frequencies for PtH2, PbH2, and HgH2 with the required cubic and semidiagonal quartic force fields obtained by numerical differentiation of the analytically evaluated quadratic force constants. Spin-orbit coupling effects are shown to be non-negligible for the three considered molecules and thus need to be considered in the case of high-accuracy predictions. ©2009 American Institute of Physics
History: Received 14 August 2009; accepted 21 September 2009; published 28 October 2009
Permalink: http://link.aip.org/link/?JCPSA6/131/164113/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.15.bw
    Coupled-cluster theory
  • 31.15.xr
    Self-consistent-field methods in atomic and molecular physics
  • 33.15.Mt
    Molecular rotation, vibration, and vibration-rotation constants
  • 31.15.xp
    Perturbation theory in atomic and molecular physics
  • 33.15.Bh
    General molecular conformation and symmetry; stereochemistry
  • 33.20.Tp
    Vibrational analysis (molecular spectra)
  • 31.30.J-
    Relativistic and quantum electrodynamic (QED) effects in atoms, molecules and ions
  • YEAR: 2009

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