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Table of Contents Chapter 1: Introduction 1 Chapter 2: Theoretical framework 6 Chapter 3: Coulomb problem 15 Chapter 4: Range denitions 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 GS03й¦ÄܾÍÊÇÔö¼ÓÁ˼ÆËã¾§Ìå½á¹¹ ÕâÊÇÎÒÓö¼û½éÉÜGS03¼ÆËã¾§ÌåµÄ²ÄÁÏ [ Last edited by mingdong on 2009-6-13 at 22:11 ] |
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