Minimal set of molecule-adapted atomic orbitals from maximum overlap criterion
Minimal set of molecule-adapted atomic orbitals from maximum overlap criterion is a scholarly work by Dariusz Szczepanik, published in 2013 in ''Journal of Mathematical Chemistry''. The main subjects of the publication include atomic physics, noncovalent bonding, molecular orbital theory, atomic orbital, cubic harmonic, general chemistry, STO-nG basis sets, molecular physics, molecular orbital, Atom, Natural bond orbital, Localized molecular orbitals, Slater-type orbital, materials informatics industry, Basis set, density functional theory, linear combination of atomic orbitals, physics, and chemistry. The criterion of maximum overlap with the canonical free-atom orbitals is used to construct a minimal set of molecule-intrinsic orthogonal atomic orbitals that resemble the most their promolecular origins.