Absolute overlap and second moment dispersions as measures of localisability in the spatial and energetic methods
(1978) Chemical Physics Letters — Vol. 57, n° 1, p. 15-21 (1978)
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- Abstract
- The effect of the procedure and basis set size on localisability is studied on the basis of absolute overlap and second moment dispersion. Valence ELMOs and BLMOs are found very similar-but the spatial localisation method gives core LMOs 20 to 30% less disperse than the energy localisation method for the molecules studied. The BLMOs' localisability decreases upon increasing the basis set size and increases upon the addition of polarisation functions.
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Burke, L. A., Leroy, G., Daudel, R., & Stephens, M. E. (1978). Absolute overlap and second moment dispersions as measures of localisability in the spatial and energetic methods. Chemical Physics Letters, 57(1), 15-21. https://hdl.handle.net/2078.5/43064 (Original work published 1978)