ASE Manual Release 3.6.1.2825 CAMd - CampOS Wiki

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7.18 Phonon calculations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 147 7.19 Example . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 147 7.20 Infrared intensities . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150 7.21 Molecular dynamics . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 152 7.22 Density Functional Theory . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 156 7.23 Electron transport . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 165 7.24 The data module . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 166 7.25 Trajectory files . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 169 7.26 Utillity functions and classes . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 172 7.27 Thermochemistry . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 173 8 Frequently Asked Questions 179 8.1 ASE-GUI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 179 8.2 General . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 179 8.3 Download . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 180 9 Glossary 181 10 Mailing Lists 183 10.1 Internet Relay Chat . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 183 11 ASE development 185 11.1 Development topics . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 185 11.2 Creating an encrypted password for SVN access . . . . . . . . . . . . . . . . . . . . . . . . . . 197 12 Bugs! 199 12.1 Bug report . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 199 12.2 Known bugs . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 199 13 Porting old ASE-2 code to version 3 201 13.1 The ASE2ase tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 201 Bibliography 203 Python Module Index 205 Index 207 ii
• Introduction to ASE - what is it? • Download and installation instructions • Tutorials • Documentation for modules in ASE • Frequently Asked Questions • Mailing Lists • Glossary • ASE development • Bugs! • Porting old ASE-2 code to version 3 The complete table of contents: ASE Manual, Release 3.6.1.2828 CONTENTS 1
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