## Theory and Applications of Computational Chemistry: The First Forty YearsComputational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists.* Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry * Is the perfect introduction to the field |

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1 | |

9 | |

41 | |

47 | |

67 | |

89 | |

an eyewitness account | 115 |

Chapter 8 Controlling quantum phenomena with photonic reagents | 149 |

Chapter 24 Progress in the development of exchangecorrelation functionals | 669 |

Chapter 25 Multiconfigurational quantum chemistry | 725 |

Chapter 26 Concepts of perturbation orbital interaction orbital mixing and orbital occupation | 765 |

Chapter 27 G2 G3 and associated quantum chemical models for accurate theoretical thermochemistry | 785 |

Chapter 28 Factors that affect conductance at the molecular level | 813 |

a historical account | 831 |

Chapter 30 Ab initio and DFT calculations on the Cope rearrangement a reaction with a chameleonic transition state | 859 |

Chapter 31 Hightemperature quantum chemical molecular dynamics simulations of carbon nanostructure selfassembly processes ... | 875 |

Chapter 9 Firstprinciples calculations of anharmonic vibrational spectroscopy of large molecules ... | 165 |

Chapter 10 Finding minima transition states and following reaction pathways on ab initio potential energy surfaces | 195 |

Chapter 11 Progress in the quantum description of vibrational motion of polyatomic molecules ... | 251 |

Chapter 12 Toward accurate computations in photobiology | 269 |

Chapter 13 The nature of the chemical bond in the light of an energy decomposition analysis ... | 291 |

nonequilibrium Green functions in real time | 373 |

Chapter 15 Role of computational chemistry in the theory of unimolecular reaction rates | 397 |

an account of its evolution | 425 |

Chapter 17 Equations of motion methods for computing electron affinities and ionization potentials ... | 443 |

Chapter 18 Multireference coupled cluster method based on the Brillouin Wigner perturbation theory | 465 |

the momentum perspective | 483 |

Chapter 20 Recent advances in ab initio density functional theory and relativistic electronic structure theory | 507 |

Chapter 21 Semiempirical quantumchemical methods in computational chemistry | 559 |

a survey of some recent developments | 581 |

a paradigm for chemical reactivity | 635 |

Chapter 32 Computational chemistry of isomeric fullerenes and endofullerenes | 891 |

Chapter 33 On the importance of manybody forces in clusters and condensed phase | 919 |

theoretical exploration | 963 |

Chapter 35 Monte Carlo simulations of thenite temperature properties of H2O6 | 995 |

aspects of the last half century | 1011 |

Chapter 37 Forty years of ab initio calculations on intermolecular forces | 1047 |

Chapter 38 Applied density functional theory and the deMon codes 1964 2004 | 1079 |

Chapter 39 SAC CI method applied to molecular spectroscopy | 1099 |

Chapter 40 Forty years of FenskeHall molecular orbital theory | 1143 |

GAMESS a decade later | 1167 |

Chapter 42 How and why coupledcluster theory became the preeminent method in an ab initio quantum chemistry ... | 1191 |

Biographical sketches of contributors | 1223 |

1267 | |

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ab initio active orbitals active space algorithms applications approach approximation atoms B3LYP basis set calculations CASSCF Chem chemical bond Clementi cluster complexes components computational chemistry configurations contribution Cope rearrangement correction corresponding coupled cluster coupling covalent D.G. Truhlar DEelstat DEint density functional density matrix DEorb DEPauli developed dimer effects electron correlation electronic structure electrostatic equations exchange excited experimental frequencies fullerene G3 theory geometry gradient H-bond Hamiltonian Hartree–Fock Hessian initio integrals interaction energy kcal/mol Lett ligand matrix metal methods molecules momentum nonadditive obtained operator optimization orbital interactions Paldus parameters perturbation theory Phys potential energy potential energy surface problem Quantum Chem quantum chemistry quantum mechanical R.J. Bartlett reactant reaction coordinate reaction path resonance RRKM semiempirical simulations Slanina SS-MRCC symmetry Table theoretical three-body trajectories transition trimer unimolecular valence values vibrational VSCF wave function