Hi there,

This script uses the Field Probe to probe the electron density fields from a DMol3 calculation. Field Probes are moved through the electron density fields and the values are read in. The difference between the electron density field for the molecule on the surface and the fields for the isolated molecule and surface is calculated and a new document is added with the amended field values. This is essentially the same as doing the electron density difference task in CASTEP.

Although focusing on electron density fields, this script could be used on any field data so long as Field Probes are added before the script is run.

Best regards,

Stephen