McDouall J.J.W. Computational Quantum Chemistry: Molecular Structure and Properties in Silico (RSC Theoretical and Computational Chemistry Series No. 5)

Royal Society of Chemistry, 2013. – 290 p. – ISBN: 9781849736084The standard methods of electronic structure theory are presented, as are the principles necessary for the evaluation of molecular properties. The output of quantum chemical studies, in the form of
wavefunctions, densities and orbitals, allow connections to be made with underlying chemical concepts. This can be done in many ways and a number of methods of analysis are described. An increasingly important area of research is the quantum chemical treatment of molecules containing heavy elements. This is the realm of relativistic quantum chemistry and a chapter is devoted to
introducing the background theory to some of the commonly used relativistic electronic structure methods.
RSC Theoretical and Computational Chemistry Series. Titles in the Series:
Knowledge-based Expert Systems in Chemistry: Not Counting on Computers
Non-Covalent Interactions: Theory and Experiment
Single-Ion Solvation: Experimental and Theoretical Approaches to Elusive Thermodynamic Quantities
Computational Nanoscience
Computational Quantum Chemistry: Molecular Structure and Properties in Silico
Reaction Rate Constant Computations: Theories and Applications
Theory of Molecular CollisionsComputational Quantum Chemistry
Computational Electronic Structure Theory
Appendixes
The Method of Lagrange Multipliers
Orthogonalisation Methods
Computing Eigenvalues and Eigenvectors of Large Matrices