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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
Exchange-correlation potentials
Canonical molecular orbitals.
Localised molecular orbitals
Natural molecular orbitals for two-component wavefunctions
Natural atomic orbitals
Non-default grids
TURBOMOLE
