Article ID Journal Published Year Pages File Type
5394542 Computational and Theoretical Chemistry 2012 7 Pages PDF
Abstract
► “Physical” orthogonalization within linear space of occupied MO. ► Criterion of maximum overlap with the reference minimum basis set. ► Comparing atomic charges calculated within different basis sets.
Keywords
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Electron population analysis using a reference minimal set of atomic orbitals
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