scholarly journals Erratum: “Z-vector formalism for the Fock space multireference couple cluster method: Elimination of the response of the highest valence sector amplitudes” [J. Chem. Phys. 111, 3832 (1999)]

1999 ◽  
Vol 111 (21) ◽  
pp. 9892-9892 ◽  
Author(s):  
D. Ajitha ◽  
Sourav Pal
Keyword(s):  
Fock Space ◽  
Chem Phys ◽  
Cluster Method ◽  
Couple Cluster ◽  
Couple Cluster Method

Coupled-cluster method in Fock space. II. Brueckner-Hartree-Fock method

1985 ◽  
Vol 32 (2) ◽  
pp. 743-747 ◽  
Author(s):  
Leszek Z. Stolarczyk ◽  
Hendrik J. Monkhorst
Keyword(s):  
Fock Space ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Hartree Fock

High sectors in the Fock space coupled-cluster method

1992 ◽  
Vol 194 (1-2) ◽  
pp. 99-104 ◽  
Author(s):  
S.R. Hughes ◽  
Uzi Kaldor
Keyword(s):  
Fock Space ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method

REEXAMINATION OF LOW ENERGY STRUCTURES OF ${\rm Au}_{4}^{-}$ AND Au4

2010 ◽  
Vol 09 (supp01) ◽  
pp. 1-7 ◽  
Author(s):  
YI GAO ◽  
YU ZHAO ◽  
X. C. ZENG
Keyword(s):  
Free Energy ◽  
Density Functional ◽  
Photoelectron Spectrum ◽  
Global Minimum ◽  
Low Energy ◽  
Basis Sets ◽  
Cluster Method ◽  
Energy Calculation ◽  
Couple Cluster ◽  
B3lyp Method

Low energy isomers of [Formula: see text] and Au4 were reexamined using the hybrid density functional B3LYP method and the couple-cluster method with the aug-cc-pVDZ-PP and aug-cc-pVTZ-PP basis sets. For [Formula: see text], the B3LYP method favors the zigzag isomer and the second order Moller–Plesset perturbation (MP2) total energy calculation favors the D2h rhombus isomer, whereas the couple-cluster singles and doubles with perturbative triples [CCSD(T)] level of theory favors the Y-shaped C2v isomer. The pyramid isomer is much higher in energy and could be easily excluded. The Gibbs free energy correction based on harmonic approximation suggests that the zigzag isomer is lower in free energy than the D2h rhombus isomer at 298.15 K. These results confirm that the Y-shaped C2v isomer is the global minimum at both 0 K and room temperature and is thus the major isomer to account for the experimental photoelectron spectrum. The zigzag isomer is suggested, as a minor isomer, to account for the weak second peak at 3.40 eV in the experimental photoelectron spectrum. For neutral Au4 , the zigzag isomer is more stable than D2h rhombus isomer at the B3LYP level and the D2h rhombus isomer is the global minimum on basis of all post Hartree–Fock levels of theory.

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

2005 ◽  
Vol 70 (6) ◽  
pp. 811-825 ◽  
Author(s):  
Monika Musiał ◽  
Leszek Meissner
Keyword(s):  
Experimental Data ◽  
Excited States ◽  
Fock Space ◽  
Hamiltonian Formulation ◽  
Basis Sets ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Excitation Energies ◽  
Equilibrium Geometries

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 N2 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.

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