Computation of Large Molecules with the Hartree-Fock Model
AUTOR(ES)
Clementi, Enrico
RESUMO
The usual way to compute Hartree-Fock type functions for molecules is by an expansion of the one-electron functions (molecular orbitals) in a linear combination of analytical functions (LCAO-MO-SCF, linear combination of atomic orbitals—Molecular Orbital—Self Consistent field). The expansion coefficients are obtained variationally. This technique requires the computation of several multicenter two-electron integrals (representing the electron-electron interaction) proportional to the fourth power of the basis set size. There are several types of basis sets; the Gaussian type introduced by S. F. Boys is used herein. Since it requires from a minimum of 10 (or 15) Gaussian-type functions to about 25 (or 30) Gaussian functions to describe a second-row atom in a molecule, the fourth power dependency of the basis set has been the de facto bottleneck of quantum chemical computations in the last decade.
ACESSO AO ARTIGO
http://www.pubmedcentral.nih.gov/articlerender.fcgi?artid=389679Documentos Relacionados
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