Computing local integrals

This job computes local integrals of grids on volumes defined by a method of choice. A grid is required to define the volumes. The additional grids provided by the user should contain the quantities to be integrated.

Available partition methods

The following partition methods are available to define the volumes:

  • on-grid: defines volumes using on-grid AIM. This method requires an electronic density grid.

  • near-grid: defines volumes using near-grid AIM. This method requires electronic density grid.

  • near-grid-refinement: defines volumes using near-grid-refinement AIM. This method requires electronic density grid.

  • VDD: defines volumes by distance to atoms. This method can use any type of density.

  • BBS: builds Basins By SIGN. This method requires a grid of density difference (see jobs/computeGridDifference). An additional Cutoff parameter is also required in the input file for this method, to set a threshold for insignificant values.

  • B2S: builds two basins by SIGN. Same as BBS but only constructs two volumes.

Example input file

Here is an example input file for this job:

1#RunType=Help
2RunType=ComputeIntegrals
3#GridFileName
4Grids=gridDefiningVolumes.cube, grid1ToBeIntegrated.cube, grid2ToBeIntegrated.cube
5PartitionMethod=BBS
6Cutoff=1e-10