Absolute overlap and second moment dispersions as measures of localizability in the spatial and energetic methods

The effect of the procedure and basis set size on localizability is studied on the basis of absolute overlap and second moment dispersion. Valence ELMO's and BLMO's are found very similar — but the spatial localization method gives core LMO's 20 to 30% less disperse than the energy lo...

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Bibliographic Details
Published in:Chemical physics letters 1978-07, Vol.57 (1), p.15-21
Main Authors: Burke, L.A., Leroy, G., Daudel, R., Stephens, M.E.
Format: Article
Language:English
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Summary:The effect of the procedure and basis set size on localizability is studied on the basis of absolute overlap and second moment dispersion. Valence ELMO's and BLMO's are found very similar — but the spatial localization method gives core LMO's 20 to 30% less disperse than the energy localization method for the molecules studied. The BLMO's localizability decreases upon increasing the basis set size and increases upon the addition of polarization functions.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(78)80342-X