Abstract
A general procedure to calculate non-orthogonal, strictly local molecular orbitals (NOLMOs) expanded using only a subset of the total basis set is presented. The energy of a single determinant wave function is minimised using a Newton-Raphson approach. Total energies and barriers to internal rotation for CH4, NH3, H2O, CH3CH3, CH3NH2, CH3OH, NH2NH2, NH2OH and HOOH, and certain properties of the NOLMOs present in these molecules, are investigated using the 4-31G basis set.
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Smits, G.F., Altona, C. Calculation and properties of non-orthogonal, strictly local molecular orbitals. Theoret. Chim. Acta 67, 461–475 (1985). https://doi.org/10.1007/BF00528141
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DOI: https://doi.org/10.1007/BF00528141