Molecule built from fragments

ADF and BAND analyze their results in terms of user-specified subsystems from which the total system is built. The program tells you how the 'Fragment orbitals' (FO's) of the chemically meaningful sub-units mix with FO's on other fragments to combine to the final molecular orbitals. The ADFlevels visualization module makes such an analysis easy to perform.

• molecular orbitals in terms of fragment orbitals
• fragment approach made easy with the ADF-GUI
• bond energy analysis in terms of fragments

Links

ADF User Documentation: fragments
ADF-GUI: analysis, Tutorial: ADF fragment analysis
Examples: analysis options
Related: fragment details, bond energy analysis, the Kohn-Sham MO model