Default Atomic Charge Analysis¶
By default BAND computes the following atomic charge analyses:
- Hirshfeld Charges  
- Voronoi Deformation Charges (VDD, Voronoi Deformation Density)
- Mulliken Charges (note: not calculated for Spin-Orbit calculations)
- CM5 (Charge Model 5)  
These atomic charges are printed to the output file and can be visualized using the ADFView GUI module.
A more detailed output of the atomic charges can be printed by specifying following print option (note: in Band 2017 and previous versions this detailed output was printed by default):
Bader Analysis (AIM)¶
The QTAIM (Quantum Theory of Atoms in Molecules), also known as Bader Analysis can be enabled in the GridBasedAIM input block:
GridBasedAIM Enabled [True | False] Iterations integer SmallDensity float UseStartDensity [True | False] End
Type: Block Description: Invoke the ultra fast grid based Bader analysis.
Type: Bool Default value: False GUI name: Bader (AIM): Atomic properties Description: Invoke the ultra fast grid based Bader analysis.
Type: Integer Default value: 40 Description: The maximum number of steps that may be taken to find the nuclear attractor for a grid point.
Type: Float Default value: 1e-06 Description: Value below which the density is ignored. This should not be chosen too small because it may lead to unassignable grid points.
Type: Bool Default value: False Description: Whether the analysis is performed on the startup density (True) or on the final density (False).
AIMCriticalPoints Enabled [True | False] EqvPointsTol float GridPadding float GridSpacing float End
Type: Block Description: Compute the critical points of the density (Atoms In Molecules). The algorithm starts from a regular mesh of points, and from each of these it walks towards its corresponding critical point.
Type: Bool Default value: False GUI name: : Critical points and bond paths Description: Compute the critical points of the density (Atoms In Molecules). The algorithm starts from a regular mesh of points, and from each of these it walks towards its corresponding critical point.
Type: Float Default value: 0.27 Unit: Bohr Description: If the distance between two critical points is smaller than this value, the two critical points are considered to be the same point.
Type: Float Default value: 0.7 Unit: Bohr Description: How much extra space is added to the starting guess domain in the search for the critical points
Type: Float Default value: 0.5 Unit: Bohr Description: The distance between the initial trial points.
The Bader (AIM) analysis is performed on the fitted density (see ZlmFit). We advise to use a Good (or better) ZlmFit quality.
|||F.L. Hirshfeld, Bonded-atom fragments for describing molecular charge densities, Theoretica Chimica Acta 44, 129 (1977)|
|||K.B. Wiberg and P.R. Rablen, Comparison of atomic charges derived via different procedures, Journal of Computational Chemistry 14, 1504 (1993)|
|||A.V. Marenich, S.V. Jerome, C.J. Cramer, D.G. Truhlar, Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases, Journal of Chemical Theory and Computation 8, 527 (2012)|
|||C.A. Peeples and G. Schreckenbach, Implementation of the SM12 Solvation Model into ADF and Comparison with COSMO, Journal of Chemical Theory and Computation 12, 4033 (2016)|