State-selective multireference coupled-cluster theory: In pursuit of property calculation
- Department of Chemistry, University of Arizona, Tucson, Arizona 85721 (United States)
- Department of Applied Mathematics, University of Waterloo, Waterloo, Ontario, N2L 3G1 (CANADA)
- Physical Chemistry Department, National Chemical Laboratory, Poona-411008 (India)
- Department of Chemisty, University of Arizona, Tucson, Arizona 85721 (United States)
In this work, we examine the efficiency of the recently developed [P. Piecuch {ital et} {ital al}., J. Chem. Phys. {bold 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. {copyright} {ital 1996 American Institute of Physics.}
- DOE Contract Number:
- FG03-93ER61605
- OSTI ID:
- 280114
- Journal Information:
- Journal of Chemical Physics, Vol. 104, Issue 17; Other Information: PBD: May 1996
- Country of Publication:
- United States
- Language:
- English
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