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Hartree-Fock approximation
(redirected from Hartree-Fock)

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Hartree-Fock approximation [′här·trē ‚fäk ə‚präk·sə‚mā·shən]
(quantum mechanics)
A refinement of the Hartree method in which one uses determinants of single-particle wave functions rather than products, thereby introducing exchange terms into the Hamiltonian.
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These measurements are compared to the results of ab initio calculations carried out using 6-31+G(d) Gaussian basis set for a restricted Hartree-Fock computation.
The conformational equilibria of n-propyltrichlorogermane and ... by Witowski, Witold; Glab, Agnieszka A.; Guirgis, Gamil A.; Stidham, Howard D. / Bulletin of the South Carolina Academy of Science
Readers are assumed to have a basic understanding of quantum chemistry, including Hartree-Fock theory and correlated electronic structure methods.
Parallel computing in quantum chemistry by SciTech Book News
Complete equilibrium geometries have been determined for both rotamers by ab initio calculations employing a variety of basis sets up to 6-311+G(2d,2p) at levels of restricted Hartree-Fock (RHF) and/or Moller Plesset (MP) to second order.
Preparation, infrared and Raman spectra, conformational stability, ab ... by Bregg, Jason; Guirgis, Gamil; Heldrich, Rick; Durig, James / Bulletin of the South Carolina Academy of Science
 
 
 
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