Wave function analyzing tool.

This section is aimed to analyze the final Hartree-Fock wave function by using one or more analysis modules. By default none of them is activated.


Print vectors. Activates the *PRIVEC subsection.


Perform Mulliken population analysis [Mulliken1955]. Continues to *MULPOP subsection.


Perform projection analysis [Faegri2001] Activates the *PROJECTION subsection.


Write density to a formatted file in Gaussian cube format. Activates the *DENSITY subsection.


Localize orbitals using the Pipek-Mezey criterion [Dubillard2006] .

Continues to the activated *LOCALIZATION subsection. Note that in the present implementation this only works in \(C_1\) symmetry.