Computing partial charges

This job performs grid based computations of partial charges of a molecule.

Available atomic volumes computation methods

The following methods are available to compute atomic volumes. The first three are based on Bader’s Atoms In Molecule (AIM) theory:

  • on-grid: follows Tang’s algorithm to find Bader volumes.

  • near-grid: more precise version of on-grid.

  • near-grid-refinement: even more precise version, but requires more time.

  • VDD: uses a topological method. Assigns points to volumes by distance to the closest atom.

  • Becke: uses a regular density grid to interpolate Becke’s atomic variable grids.

Example input file

Here is an example input file for this job:

1#RunType
2#RunType=Help
3RunType=ComputePartialCharges
4#GridFileName
5Grids=h2o_80_0.gcube
6PartitionMethod=on-grid

References

  1. Tang, E. Sanville, G. Henkelman. A grid-based bader analysis algorithm without lattice bias. Journal o Physics: Condensed Matter 2009, 21(8):084204. DOI: 10.1088/0953-8984/21/8/084204.