Table of Contents
Preface
ADF 2012
1 GENERAL
1.1 Introduction
1.2 List of Features
1.3 Technical remarks, Terminology
1.4 Running the program
1.5 ADF-GUI
2 INPUT
2.1 Minimal input
2.2 Structure of the input
2.3 Coordinates, basis sets, fragments
2.4 Model Hamiltonians
2.5 Structure and Reactivity
2.6 Spectroscopic properties
2.7 Transport properties
2.8 Analysis
2.9 Accuracy and Efficiency
2.10 Restarts
2.11 Examples
3 Recommendations, problems, Questions
3.1 Recommendations
3.2 Trouble Shooting
3.3 Questions
4 RESULTS
4.1 Results on standard output
4.2 Log file, TAPE21, TAPE13
4.3 ADF-GUI
4.4 Densf: Volume Maps
4.5 Dos: Density of States
4.6 Other plotting programs
5 APPENDICES
5.1 Database
5.2 Elements of the Periodic Table
5.3 Symmetry
5.4 Binary result Files, KF utilities
5.5 Scripting with ADF
6 References
Keywords
Index

5.9.17.106

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