4.2 Standard output

The (standard) output file contains information of the main characteristics of the run, the SCF and geometry optimization results, bonding energy and population analyses. Major parts of output can be regulated with print switches, see the keys (no)print and eprint.

By default the program produces quite a bit of output, for a large part related to (Mulliken-type) population analyses of the molecule in total, as well as of individual orbitals, both in terms of the elementary basis functions and in terms of the SFOs, the symmetry-adapted Fragment Orbitals.

The fragment-oriented approach of adf is very suitable for a thorough chemical analysis of molecular orbital properties and a conceptual representation of results. New users are advised to spend time and get familiar with the SFO-type analysis. It is an extremely more powerful tool to understand the electronic structure of the molecule than the classical atomic orbital populations.

A summary of output is given below, assuming that default values apply for all print switches. Keep one of the Example outputs at hand when reading the description below.