Introduction to Computational Chemistry

"Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of the fundamental principles underlying different computational methods. Fully revised and updated throughout to reflect important method developments and improvements since publication of the previous edition, this timely update includes the following significant revisions and new topics: Polarizable force fields; Tight-binding DFT; More extensive DFT functionals, excited states and time dependent molecular properties; Accelerated Molecular Dynamics methods; Tensor decomposition methods; Cluster analysis; Reduced scaling and reduced prefactor methods" -- From the publisher.

4.5 Size Consistency and Size Extensivity.

Introduction to Computational Chemistry; Contents; Preface to the First Edition; Preface to the Second Edition; Preface to the Third Edition; 1 Introduction; 1.1 Fundamental Issues; 1.2 Describing the System; 1.3 Fundamental Forces; 1.4 The Dynamical Equation; 1.5 Solving the Dynamical Equation; 1.6 Separation of Variables; 1.6.1 Separating Space and Time Variables; 1.6.2 Separating Nuclear and Electronic Variables; 1.6.3 Separating Variables in General; 1.7 Classical Mechanics; 1.7.1 The Sun-Earth System; 1.7.2 The Solar System; 1.8 Quantum Mechanics; 1.8.1 A Hydrogen-Like Atom.

1.8.2 The Helium Atom1.9 Chemistry; References; 2 Force Field Methods; 2.1 Introduction; 2.2 The Force Field Energy; 2.2.1 The Stretch Energy; 2.2.2 The Bending Energy; 2.2.3 The Out-of-Plane Bending Energy; 2.2.4 The Torsional Energy; 2.2.5 The van der Waals energy; 2.2.6 The Electrostatic Energy: Atomic Charges; 2.2.7 The Electrostatic Energy: Atomic Multipoles; 2.2.8 The Electrostatic Energy: Polarizability and Charge Penetration Effects; 2.2.9 Cross Terms; 2.2.10 Small Rings and Conjugated Systems; 2.2.11 Comparing Energies of Structurally Different Molecules.

2.3 Force Field Parameterization2.3.1 P…