TITLE

Energy- versus amplitude-corrected coupled-cluster approaches. III. Accurate computation of spectroscopic data exemplified on the HF molecule

AUTHOR(S)
Li, Xiangzhu; Paldus, Josef
PUB. DATE
August 2002
SOURCE
Journal of Chemical Physics;8/1/2002, Vol. 117 Issue 5, p1941
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
The so-called energy-corrected coupled-cluster method with singles and doubles (CCSD), which is closely related to the recently proposed method of moments of Kowalski and Piecuch, accounts for the nondynamic correlation effects, which are missing in the standard single-reference CCSD, by projecting onto the modest-size multireference (MR) configuration-interaction SD (CISD) wave function when evaluating the energy, rather than onto the single-determinantal CCSD reference. The ability of this approach to generate reliable potential energy curves (PECs) or surfaces over a wide range of geometries is examined using a realistic ab initio model of the HF molecule. The PECs obtained with the correlation-consistent polarized valence double (triple, quadruple) zeta cc-pVXZ (T,Q) basis sets are used, together with the PEC extrapolated to the complete basis set limit, to compute the rotational and vibrational levels, which are then compared with the experimentally determined values as well as with the directly measured vibrational frequencies. A comparison is also made with the earlier results IX. Li, J. Mol. Struct.: THEOCHEM 547, 69 (2001)] that were obtained with the amplitude-corrected CCSD method, namely the so-called reduced MR CCSD that exploits the same MR CISD wave function, as well as with recently published renormalized CCSD(T) results [P. Piecuch et al., J. Chem. Phys. 115, 5796 (2001)]. It is shown that both the amplitude- and energy-corrected CCSD PECs may be used to generate highly accurate and reliable spectroscopic data once the basis set limit is achieved.
ACCESSION #
6985630

 

Related Articles

  • Classical and quantum proton vibration in a nonharmonic strongly coupled system. McDonald, K. M.; Thorson, W. R.; Choi, J. H. // Journal of Chemical Physics;9/15/1993, Vol. 99 Issue 6, p4611 

    Classical and quantum descriptions of proton vibration are compared for a coupled nonharmonic model based on an ab initio potential for the bifluoride ion, [FHF]-. Accurate quantum calculations and exact classical dynamics are compared with quantum and classical versions of the...

  • Molecular dynamics simulation for an ensemble of coupled quantum two level systems with classical degrees of freedom. Hofmann, Paul; Brickmann, Jürgen // Journal of Chemical Physics;5/15/1988, Vol. 88 Issue 10, p6501 

    An ensemble of model particles represented as quantum two level systems with induced dipole–dipole-type interactions is studied with molecular dynamics techniques. The particles are treated as oriented molecules according to the direction of the actual dipole moment. A set of equations of...

  • Frequency dependent equation-of-motion coupled cluster hyperpolarizabilities: Resolution of the... Rozyczko, Piotr; Bartlett, Rodney J. // Journal of Chemical Physics;12/22/1997, Vol. 107 Issue 24, p10823 

    Discusses the frequency dependent equation-of-motion coupled cluster (EOM-CC) hyperpolarizabilities. Static and dynamic hyperpolarizabilities of the Hartree-Fock molecule; Overview on the EOM-CC approach; Dispersion correction given by EOM CCSD.

  • Large fluctuations in globally coupled systems. Hamm, Andreas // AIP Conference Proceedings;2000, Vol. 502 Issue 1, p14 

    This contribution explains how quasipotentials which characterize the N→∞-asymptotics of fluctuating macrovariables in systems of N globally coupled subsystems can be constructed, and how they can be used for the detection and description of noise induced phase transitions. For the...

  • Theory of coupled phase transitions: Phase separation and abnormal variation of order parameter. Zhong, Fan; Fan Zhong; Jiang, M.; Xing, D. Y.; Xing, D.Y.; Dong, Jinming; Jinming Dong // Journal of Chemical Physics;9/8/2000, Vol. 113 Issue 10 

    A simplified Ginzburg-Landau theory is developed to study coupling of a first-order gas-liquid phase transition (FOPT) with a second-order orientational phase transition (SOPT). We show analytically that, due to the coupling between the two phase transitions, the SOPT may exhibit a FOPT-like...

  • A nonequilibrium golden rule formula for electronic state populations in nonadiabatically coupled systems. Coalson, Rob D.; Evans, Deborah G.; Nitzan, Abraham // Journal of Chemical Physics;7/1/1994, Vol. 101 Issue 1, p436 

    A formula for computing approximate leakage of population from an initially prepared electronic state with a nonequilibrium nuclear distribution to a second nonadiabatically coupled electronic state is derived and applied. The formula is a nonequilibrium generalization of the familiar golden...

  • Geometric Phase in a Time-Dependent Coupled Atom-Heteronuclear-Molecule Condensate. Wang, An-Ling; Liu, Fu-Ping; Yu, Zhao-Xian // International Journal of Theoretical Physics;Jun2011, Vol. 50 Issue 6, p1719 

    The geometric phase in a time-dependent coupled atom-heteronuclear-molecule condensate is investigated, and the disappearing condition of the geometric phase is given.

  • Transport of single molecules along the periodic parallel lattices with coupling. Stukalin, Evgeny B.; Kolomeisky, Anatoly B. // Journal of Chemical Physics;5/28/2006, Vol. 124 Issue 20, p204901 

    General discrete one-dimensional stochastic models to describe the transport of single molecules along coupled parallel lattices with period N are developed. Theoretical analysis that allows to calculate explicitly the steady-state dynamic properties of single molecules, such as mean velocity V...

  • Inferring coupling strength from event-related dynamics. Łęski, Szymon; Wójcik, Daniel K. // BMC Neuroscience;2009 Supplement 1, Vol. 10, Special section p1 

    Introduction Whenever coherent actions of two physical systems are observed, one may wonder what is the nature of their interactions. Nonlinear interdependence was devised as a measure of the coupling strength for stationary systems, sensitive to the direction of the interaction. Straightforward...

Share

Read the Article

Courtesy of THE LIBRARY OF VIRGINIA

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics