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Wave function analysis natural atomic orbitals

WAVE FUNCTION ANALYSIS Qfl NATURAL ATOMIC ORBITAL AND NATUFIAL BOND ORBITAL ANALYSIS 231... [Pg.123]

At the same time, the formally independent particle nature of DFT allows the application of standard interpretative tools developed for the HF approach. This is true not only for the standard MuUiken population analysis, but also for more sophisticated schemes, like the Natural Bond Orbital (NBO) analysis [9], the Atomic Polarizable Tensor population [10], or the Atom in Molecule (AIM) approach [11]. These tools allow the use of familiar and well known models to analyze the molecular wave function and to rationalize it in terms of classical chemical concepts. In short, DFT is providing very effective quantum... [Pg.469]


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Atomic Natural Orbitals

Atomic analyses

Atomic functions

Atomic orbitals functions

Atomic orbitals nature

Atomic orbitals wave functions

Atomic wave functions

Functional analysis

Functions analysis

Natural Atomic Orbital

Natural orbital

Natural orbital function

Natural orbital functional

Natural orbitals analysis

Orbital functionals

Wave function analysis

Wave function analysis natural orbitals

Wave function orbital

Wave functions orbitals

Wave nature

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