Computing a chemical descriptor

This job allows the computation of chemical descriptors from analytic or cube files using on-grid, near-grid, near-grid-refinement and Becke. Frontier Molecular Orbitals (FMO) and finite difference (FD) are methods also provided for the computation. FMO requires one analytic file (.log, .wfx, .molden, …). FD requires three analytic files. The other methods require cube files of nucleophilic, electrophilic and radical attacks for the molecule.

Energies must also be given by the user: if two are given, they are assumed to be the ionization energy and the electron affinity. If three are given they are assumed to be the total energies of each file.

Example input file

Here is an example input file for this job:

1#RunType=Help
2RunType=ComputeDescriptors
3#GridFileName
4Grids=grid1.cube, grid2.cube, grid3.cube
5PartitionMethod=on-grid
6Energies=I, A or E1,E2,E3