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Main / Catalog / Section03

386. POPLOC: Population Localized Molecular Orbitals

by W. S. Verwoerd, Department of Physics, University of South Africa, Pretoria, Republic of South Africa

Given a set of delocalized occupied molecular orbitals in the form of a matrix of coefficients in a LCAO basis, the program projects out molecular orbitals which are localized according to the criterion of maximizing the population of extrinsically specified local atomic orbitals.

FORTRAN IV Lines of Code: 720 Recommended Citation: W. S. Verwoerd, QCPE 13, 386 (1981).

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