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Table of Contents
Chapter 1: Introduction 1
Chapter 2: Theoretical framework 6
Chapter 3: Coulomb problem 15
Chapter 4: Range de nitions for Gaussian-type charge distributions 31
Chapter 5: Various implementation issues for the PBC code 42
Chapter 6: A redundant internal coordinate algorithm for optimization
of periodic systems 56
Chapter 7: Benchmark calculations 71
Chapter 8: Conclusions 88
References 90


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