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Table of Contents
Preface
ADF 2009.01
1 GENERAL
1.1 Introduction
1.2 Technical remarks, Terminology
1.3 Running the program
2 INPUT
2.1 Introduction
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 Analysis
2.8 Accuracy and Efficiency
2.9 Restarts
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
4.3 TAPE21
4.4 TAPE13
4.5 Plots: Density, Potential, Orbitals
5 APPENDICES
5.1 Database
5.2 Elements of the Periodic Table
5.3 Symmetry
6 References
Keywords
Index