3.5 Additional Input Sections

3.5.14 Orbitals, Densities and Electrostatic Potentials on a Mesh ($plots)

The $plots part of the input permits the evaluation of molecular orbitals, densities, electrostatic potentials, transition densities, electron attachment and detachment densities on a user-defined mesh of points. Q-Chem will print out the raw data, but can also format these data into the form of a “cube” file that is a standard input format for volumetric data that can be read various visualization programs. See Section 11.5 for details.