论文信息 - Localizability of dynamic electron correlation

Localizability of dynamic electron correlation

Abstract The convergence of the intrapair correlation energy for a localized internal orbital is investigated as the virtual subspace is enlarged. At variance with previous investigations of this kind, the virtual subspace is represented in atomic orbitals. This allows to define spatial relations between the orbitals involved. Typically, over 98% of the pair correlation energy is recovered by a small local basis set, consisting of the valence orbitals of the atoms with which the electron pair is associated. This opens the possibility of an efficient Cl procedure based on localized pairs.

Peter Pulay | P. Pulay

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