Abstract
We outline a method [1] used to generate a truly minimal basis set in which a single, localized function accurately describes an electron pair. Such a basis is obtained by downfolding a large, conventional basis and subsequently removing the energy dependence via polynomial approximation (N‐ization). Starting from SZ (single‐ζ), DZ (double‐ζ), TZP (triple‐ζ with polarization functions), and TZ2P (triple‐ζ with two polarization functions) basis sets with respectively 36, 66, 150 and 186 STOs (Slater type orbitals) for C6H6, we demonstrate how for each set, we can generate 15 localized, atom‐centered basis functions, STO(N)s, which span the 15 occupied valence states with increasing accuracy for increasing N.
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