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**ANALYZE -- analyzing tools

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.

Contents 1 **ANALYZE -- analyzing tools 1.1 .PRIVEC 1.2 .MULPOP 1.3 .PROJEC 1.4 .DENSIT 1.5 .LOCALI 1.6 References

.PRIVEC

Print vectors. Activates the *PRIVEC subsection.

.MULPOP

Perform Mulliken population analysis. ^[1]. Continues to *MULPOP subsection.

.PROJEC

Perform projection analysis. ^[2]. Activates the *PROJECTION subsection.

.DENSIT

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

.LOCALI

Localize orbitals using the Pipek-Mezey criterion. ^[3]. Continues to the activated *LOCALIZATION subsection. Note that in the present implementation this only works in C₁ symmetry.

References

1. ↑ R. S. Mulliken, Electronic Population Analysis on LCAO-MO Molecular Wave Functions. I, J. Chem. Phys. 23, 1833 (1955) electronic version.
2. ↑ K.Fægri and T. Saue, Diatomic molecules between very heavy elements of group 13 and group 17 - a study of relativistic effects on bonding, J. Chem. Phys. 115, 2456 (2001) electronic version.
3. ↑ S. Dubillard, J.-B. Rota, T. Saue and K.Fægri, Bonding analysis using localized relativistic orbitals: Water, the ultrarelativistic case and the heavy homologues H₂X (X=Te, Po, eka-Po), J. Chem. Phys. 124, 154307 (2006) electronic version.