Data File for Create

The data file supplied to adf in Create mode contains the following sections:

Title
Basis Functions
Core Expansion Functions
Core Description
Fit Functions
Start-up Fit Coefficients

Each of these items is discussed below. The data file does not define the applied density functional, the electronic configuration, precision parameters (numerical integration, SCF convergence criterion...), etc etera. These items can be set in the normal input file if the default is not satisfactory.