Coupled Cluster CCSD(T) Calculations of Equilibrium Geometries, Anharmonic Force Fields, and Thermodynamic Properties of the Formyl (HCO) and Isoformyl (COH) Radical Species

2003 ◽  
Vol 107 (13) ◽  
pp. 2343-2350 ◽  
Author(s):  
Aleksandr V. Marenich ◽  
James E. Boggs
Keyword(s):  
Thermodynamic Properties ◽  
Force Fields ◽  
Coupled Cluster ◽  
Radical Species ◽  
Equilibrium Geometries ◽  
Anharmonic Force

General derivative relations for anharmonic force fields

1996 ◽  
Vol 89 (5) ◽  
pp. 1213-1221 ◽  
Author(s):  
WESLEY D. ALLEN ◽  
ATTILA G. CSÁSZÁR ◽  
VIKTOR SZALAY ◽  
IAN M. MILLS
Keyword(s):  
Force Fields ◽  
Anharmonic Force

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.

ChemInform Abstract: Anharmonic Force Fields of Arsine, Stibine, and Bismutine

ChemInform ◽  
2010 ◽  
Vol 26 (19) ◽  
pp. no-no
Author(s):  
J. BREIDUNG ◽  
W. THIEL
Keyword(s):  
Force Fields ◽  
Anharmonic Force

The Harmonic and Anharmonic Force Fields of Nitrosyl Halides

1988 ◽  
Vol 21 (8) ◽  
pp. 745-755 ◽  
Author(s):  
J. Guillermo Contreras ◽  
Juan A. Gnecco
Keyword(s):  
Force Fields ◽  
Anharmonic Force
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