Table of Contents Appendices Appendix A:The Theoretical Background......53 The Schrodinger Equation...253 The Molecular Hamitonian..55 Atomic Units258 The Born-Oppenheimer Approximation.256 Restrictions on the Wavefunction.57 Hartree-.Fock Theory.… .258 Molecular Orbitals259 Basis Sets............ .261 The Variational Principle....262 The Roothaan-Hall Equations........ .263 Open Shell Methods264 Electron Correlation Methods .265 Configuration Interaction......265 Moller-Plesset Perturbation Theory...... .267 Density Functional Theory .272 The Complete Basis Set Extrapolation... 278 Refetence282 Appendix B:Overview of Gaussian Input.............................................85 Input File Sections........... .285 The Route Section.... 286 More Complex Z-Matrices......... …289 Using Variables in a Z-matrix. …290 Multi-Step Jobs… .294 ndeX.… .297 Physical Constants Conversion Factors....... inside back cover Exploring Chemistry with Electronic Structure MethodsAppendices Table ofCon tents Appendix A: The Theoretical Background 253 The Schrodinger Equation 253 The Molecular Hamiltonian 255 Atomic Units 256 The Born-Oppenheimer Approximation 256 Restrictions on the Wavefunction 257 Hartree-Fock Theory 258 Molecular Orbitals 259 Basis Sets 261 The Variational Principle 262 The Roothaan-Hall Equations 263 Open Shell Methods 264 Electron Correlation Methods 265 Configuration Interaction 265 M011er-Plesset Perturbation Theory 267 Density Functional Theory 272 The Complete Basis Set Extrapolation 278 References 282 Appendix B: Overview of Gaussian Input.. 285 Input File Sections 285 The Route Section 286 More Complex Z-Matrices 289 Using Variables in a Z-matrix 290 Multi-Step Jobs 294 Index 297 Physical Constants & Conversion Factors inside back cover Exploring Chemistry with Electronic Structure Methods Ix