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Wavefunction analysis and Molecular
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DOK
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Other Features and Known
Contents
Index
Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools
Properties and Analysis, and Graphics
Subsections
Wavefunction analysis and Molecular Properties
Electrostatic moments:
Relativistic corrections:
Population analyses:
Generation of localized MOs:
Fit of charges due to the electrostatic potential:
Interfaces to Visualization Tools
Visualization of Molecular Geometry
Visualization of Densities, MOs, Electrostatic Potentials and Fields
Calculation of data on grids
Electron densities
Electrostatic potentials
Electric fields
Canonical molecular orbitals.
Localised molecular orbitals
Natural molecular orbitals for two-component wavefunctions
Natural atomic orbitals
Non-default grids
TURBOMOLE
