Introduction

The ADF package contains two main programs; ADF and BAND for calculations on, respectively, molecules and periodic systems and a suite of auxiliary utility and property programs, which are used to prepare special input data or to process results. This manual describes the usage of some analysis programs. Consult also the User's Guide. You should be familiar with the User's Guide anyway before reading this Analysis document because some concepts from the User's Guide will be assumed known here. Among these are the use, format, and general types of keywords applied in the input files as well as in the input for some of the analysis programs. Most of the analysis programs relate only to ADF, in the current version of the package.

The analysis programs are installed automatically when the ADF package is installed. See the Installation Manual.

Some of the files that will be mentioned are KF files. A KF file (Keyed-File) is a special type of Direct-Access Fortran file used in programs of the ADF suite. They have a keyword driven organization and can easily be processed with the KF-utilities that come with the ADF package.

Overview

The analysis programs discussed in this manual are:

• densf: a program to generate values of the charge density, potential, molecular orbitals
  in a user-specified regular grid (2-D or 3-D).
• cntrs: a program to generate contours for data computed by densf.
• adfplt: a program to graphically display orbitals, densities or potentials computed in a 2D or 3D grid.
• dos: a program to create density-of-states (DOS) type info (Total DOS, Projected DOS, ...),
  to be plotted or printed.
• adfnbo: a program that generates an input file for gennbo.
• gennbo: a program that performs NBO (Natural Bond Orbital) analysis.
• adf2aim: a program that generates an input file for Xaim (Bader's analysis). Xaim is third party software.