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Keyword POPULATION

This keyword selects a population analysis.
Options:
MULLIKEN / LOEWDIN / BADER / NBO
MULLIKEN A Mulliken population analysis is performed. This is the default.
LOEWDIN A Löwdin population analysis is performed.
BADER A Bader population analysis is performed.
NBO Create input file for an NBO analysis.
FULL More information is printed.
Description:
For all population analyses, deMon2k calculates atomic charges and, in the case of open-shell systems, atomic spin populations. The combination of either MULLIKEN or LOEWDIN with the option FULL also specifies an orbital-based population analysis. From the orbital-based population analysis of Mulliken [181] or Löwdin [182], the bond order [183] or valence matrix [184] is calculated as well (closed-shell systems only). In the case of the Bader population analysis [39], the critical points of the electron density and the molecular graph also are calculated. These quantities can be visualized with VU [42] using the deMon.pie file. The option BADER together with the option FULL prints out extra information about the dipole and quadrupole moments of atoms and non-nuclear attractors as well as information about their kinetic energies. For other options related to the Bader population analysis see (4.10.2). The input file for the NBO population analysis is created for use with the NBO program [185]. The options MULLIKEN, LOEWDIN, BADER, and NBO are mutually exclusive.


next up previous contents
Next: Keyword DOS Up: Electronic Structure Analysis Previous: Electronic Structure Analysis   Contents
speedy(at)cinvestav.mx 17.11.2011