Titlebook: Methods in Computational Chemistry; Volume 1 Electron Co Stephen Wilson Book 1987 Springer Science+Business Media New York 1987 chemistry.c

Maximizer

https://doi.org/10.1007/978-1-4899-1983-0chemistry; computational chemistry; electrons; molecule; theoretical chemistry

閑聊

暗語(yǔ)

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入會(huì)

choroid

LINES

microscopic

Four-Index Transformations, usually either exponential-type functions or Gaussian-type functions, to integrals over the orbitals resulting from the independent electron model calculation, usually a self-consistent-field calculation.

ITCH

Electron Correlation in Molecules, included in the calculation. This holds in spite of the fact that the best independent electron model, the Hartree—Fock (HF) method, accounts for about 99.5% of the total nonrelativistic energy of a molecule since the remaining energy, the correlation energy, is comparable in magnitude to energies of chemical bonds.

未開(kāi)化

,Green’s Function Monte Carlo Methods,be primarily concerned with the solution of the molecular electronic Schr?dinger equation, for which the nature of the Coulomb potential and the requirement of fermi antisymmetry give rise to particular difficulties for the GFMC method.

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