State-selective multireference coupled-cluster theory: In pursuit of property calculation

Keya B. Ghose, Piotr Piecuch, Sourav Pal, Ludwik Adamowicz

Research output: Contribution to journalArticle

60 Citations (Scopus)

Abstract

In this work, we examine the efficiency of the recently developed [P. Piecuch et al., J. Chem. Phys. 99, 6732 (1993)] state-selective (SS) multi-reference (MR) coupled-cluster (CC) method for calculation of molecular properties. In our earlier papers, we demonstrated that the SSMRCC method with inclusion of single, double, and internal and semi-internal triple excitations [SSCCSD(T) approach] is capable of providing an accurate description of the ground-state potential energy surfaces. In this paper, we present the dipole moment and polarizability values of the HF molecule at equilibrium and stretched geometries calculated using finite field technique and SSCCSD(T) ansatz. The calculations use double zeta quality basis sets with and without polarization functions. Molecular orbital basis sets include both relaxed and nonrelaxed orbitals.

Original languageEnglish (US)
Pages (from-to)6582-6589
Number of pages8
JournalThe Journal of Chemical Physics
Volume104
Issue number17
StatePublished - 1996

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Potential energy surfaces
molecular properties
Dipole moment
Molecular orbitals
Ground state
molecular orbitals
dipole moments
potential energy
inclusions
Polarization
orbitals
Molecules
ground state
Geometry
polarization
geometry
excitation
molecules

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

State-selective multireference coupled-cluster theory : In pursuit of property calculation. / Ghose, Keya B.; Piecuch, Piotr; Pal, Sourav; Adamowicz, Ludwik.

In: The Journal of Chemical Physics, Vol. 104, No. 17, 1996, p. 6582-6589.

Research output: Contribution to journalArticle

Ghose, Keya B. ; Piecuch, Piotr ; Pal, Sourav ; Adamowicz, Ludwik. / State-selective multireference coupled-cluster theory : In pursuit of property calculation. In: The Journal of Chemical Physics. 1996 ; Vol. 104, No. 17. pp. 6582-6589.
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