The Fock-Space Coupled-Cluster Method in the Calculation of Excited State Properties

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Title:The Fock-Space Coupled-Cluster Method in the Calculation of Excited State Properties
Creators:
Musiał, Monika
Meissner, Leszek
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 70, 6, pp. 811-825
Uncontrolled Keywords:<i>Ab initio</i> calculations, Intermediate Hamiltonian FS-CCSD, Multireference coupled-cluster methods, Properties of excited states, Quantum chemistry

Abstract

Our recently developed intermediate Hamiltonian Fock-space coupled-cluster (FS-CC) method with singles and doubles is applied to calculation of equilibrium geometries, harmonic frequencies and adiabatic excitation energies for some excited states of N<sub>2</sub> and CO. Due to the intermediate Hamiltonian formulation, which provides a robust computational scheme for solving the FS-CC equations, and the efficient factorization strategy, relatively large basis sets and reference spaces are employed permitting a comparison of calculated properties with experimental data. <p>

Title:The Fock-Space Coupled-Cluster Method in the Calculation of Excited State Properties
Creators:
Musiał, Monika
Meissner, Leszek
Uncontrolled Keywords:<i>Ab initio</i> calculations, Intermediate Hamiltonian FS-CCSD, Multireference coupled-cluster methods, Properties of excited states, Quantum chemistry
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:70
Number:6
Page Range:pp. 811-825
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc20050811UNSPECIFIED
ID Code:2392
Item Type:Article
Deposited On:06 Feb 2009 17:18
Last Modified:06 Feb 2009 16:18

Citation

Musiał, Monika; Meissner, Leszek (2005) The Fock-Space Coupled-Cluster Method in the Calculation of Excited State Properties. Collection of Czechoslovak Chemical Communications, 70 (6). pp. 811-825. ISSN 0010-0765

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