SEARCH Articles Figures Tables Amide functional group atomic orbital structure Antithesis Orbital Functional Derivatives Define Linear Operators Atomic orbital basis function Atomic orbital basis function derivatives Atomic orbital basis function incomplete Atomic orbitals functions Atomic orbitals radial probability function Atomic orbitals wave functions Basic Concept of Orbital-Dependent Functionals Basis functions function Slater-type orbitals Basis functions numerical orbitals Bonding orbitals wave function Canonical molecular orbitals and localized functions Computational technique atomic orbitals as building blocks of the molecular wave function Crystal orbitals from Bloch functions (LCAO CO method) D orbitals, wave functions D-orbitals functional forms Density function method Kohn-Sham orbital Density function theory Kohn-Sham orbitals Density functional Kohn-Sham orbitals Density functional theory crystal orbital structures Density functional theory molecular orbital bonding 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Molecular-orbital functions Motivation for Orbital-Dependent Functionals Natural orbital function Natural orbital function characterized Natural orbital function defined Natural orbital function dipole moment Natural orbital function energetics Natural orbital function equilibrium geometries Natural orbital function practical Natural orbital function vibrational frequencies Natural orbital functional Natural spin-orbital functional Natural spin-orbital functional characterized Optimization natural orbital functionals Orbital angular momentum wave functions Orbital energy functions Orbital energy using Slater double-zeta functions Orbital functional Orbital functional components Orbital functional theory Orbital functional theory of the -matrix Orbital functionals Schrodinger Orbital functionals and other nonlocal approximations hybrids, Meta-GGA, SIC, OEP, etc Orbital functionals correlation Orbital functionals external potential Orbital functionals kinetic energy Orbital radial 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functionals Spin-orbit operators functions Spin-orbit perturbed wave functions Spin-orbitals orthonormalized functions Subshell configuration orbital wave functions Symmetry of Localized Crystalline Orbitals. Wannier Functions The Pair Density. Orbital-dependent Exchange-correlation Functionals The Relationship between Molecular Orbital and Valence Bond Wave Functions The carbon orbitals expanded in HO functions The carbon orbitals expanded in Laguerre functions The independent functions from an orbital product Three-orbital cluster functions Time-dependent orbital functional theory (TOFT) Translation and Space Symmetry of Crystalline Orbitals Bloch Functions Two-Point Approximate Orbital-Free Kinetic Energy Functionals VB Wave Functions with Localized Atomic Orbitals Valence Bond Wave Functions with Fragment Orbitals Variational principles orbital functional theory Wave function analysis localized molecular orbitals Wave function analysis natural atomic orbitals Wave function analysis natural orbitals Wave function expansions radial orbitals Wave function for orbital angular momentum Wave function frozen orbital Wave function orbital Wave function orbitals and Wave functions orbitals