starstar(ANALYZE)

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.

keyword(PRIVEC)

Print vectors. Activates the *PRIVEC subsection.

keyword(MULPOP)

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

keyword(PROJECTION)

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

keyword(DENSITY)

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

keyword(LOCALIZATION)

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.