Hartree-Fock calculation of the harmonic force constants and equilibrium geometry of formaldehyde

1974 ◽  
Vol 32 (3) ◽  
pp. 253-264 ◽  
Author(s):  
Wilfried Meyer ◽  
P�ter Pulay
Keyword(s):  
Force Constants ◽  
Equilibrium Geometry ◽  
Harmonic Force ◽  
Hartree Fock

An ab initio Calculation of the Force Constants, Vibrational Frequencies, and Equilibrium Geometry of HCP

1975 ◽  
Vol 30 (8) ◽  
pp. 1015-1017 ◽  
Author(s):  
P. Botschwina ◽  
K. Pecul ◽  
H. Preuss
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Relaxation Method ◽  
Force Constants ◽  
Equilibrium Geometry ◽  
Harmonic Force ◽  
Hartree Fock ◽  
Force Method ◽  
Force Relaxation ◽  
Good Agreement

Abstract All the harmonic, the diagonal cubic and quartic stretching and the semidiagonal cubic force constants of HCP have been calculated from Hartree-Fock wavefunctions by the force method of Pulay. The force constants are in good agreement with the experimental ones, except for FRR, Faa, FRr, FRaa, and Fraa the latter two being rather uncertain from experiment. From the harmonic force constants, harmonic frequencies have been calculated by the method of Wilson and Eliashevich. The equilibrium geometry of HCP has been calculated by the force relaxation method of Pulay.

Cubic force constants and equilibrium geometry of methane from Hartree–Fock and correlated wavefunctions

1978 ◽  
Vol 68 (11) ◽  
pp. 5077-5085 ◽  
Author(s):  
Péter Pulay ◽  
Wilfried Meyer ◽  
James E. Boggs
Keyword(s):  
Force Constants ◽  
Equilibrium Geometry ◽  
Hartree Fock

Calculation of harmonic force constants from Hartree-Fock-Roothaan wavefunctions

1971 ◽  
Vol 20 (6) ◽  
pp. 1135-1146 ◽  
Author(s):  
Peter Swanstrøm ◽  
Knud Thomsen ◽  
Peter B. Yde
Keyword(s):  
Force Constants ◽  
Harmonic Force ◽  
Hartree Fock

Ab initio Hartree-Fock treatment of ionic and semi-ionic compounds: state of the art

1992 ◽  
Vol 341 (1661) ◽  
pp. 203-210 ◽  
Keyword(s):  
Ab Initio ◽  
State Of The Art ◽  
Basis Set ◽  
Equilibrium Geometry ◽  
Mulliken Population ◽  
Atomic Orbitals ◽  
Oxygen Ions ◽  
Hartree Fock ◽  
Ionic Compounds ◽  
Mn Oxides

The periodic ab initio Hartree-Fock approach is applied to the Li, Na, K, Be, Mg, Ca and Mn oxides, and to Al 2 O 3 (corundum) and SiO 2 (a-quartz). A local basis set (‘atomic orbitals’) is used. The equilibrium geometry, the formation energy and the bulk modulus are calculated, with reasonable agreement with experiment. The influence of the environment on the oxygen ions is discussed through the Mulliken population and band structure data.

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