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Visualization of Molecular Geometry
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Molecular Properties, Wavefunction Analysis,
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Fit of charges due
Contents
Index
Interfaces to Visualization Tools
Subsections
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
