Finite set of analytic functions (typically Gaussian-type orbitals) used to expand molecular orbitals. Categories: minimal (STO-3G), split-valence (6-31G), polarised (cc-pVDZ/TZ/QZ), and plane-waves for solids. Basis-set truncation error…
Finite set of analytic functions (typically Gaussian-type orbitals) used to expand molecular orbitals. Categories: minimal (STO-3G), split-valence (6-31G), polarised (cc-pVDZ/TZ/QZ), and plane-waves for solids. Basis-set truncation error…