This note deals with the basics of
quantum chemistry, beginning with introductory theory and methods. It covers the
Schrödinger equation, the Hartree-Fock approach, the use of basis sets and
pseudopotentials. This, along with more advanced topics such as Density
Functional Theory (DFT), multiconfigurational self-consistent field (MCSCF)
methods, as well as techniques for performing calculations for excited states,
introduces solvation models, and global optimization methods, among other
things, and discusses in some detail the GAMESS package in computational
chemistry. The book provides a good framework for beginners, while advanced
students can find appropriate theoretical backbones to support their practical
quantum chemical research.
This note
is concerned with the application of quantum mechanics to many-electron systems
like atoms and molecules. Stationary as well as time-dependent states have been
covered, emphasizing in particular electronic and vibrational states. The
following topics have been dealt with: the necessity of quantum mechanics,
properties of the wavefunction, kinetic energy, tunneling, and the variation
principle. It includes applications of symmetry and group theory in quantum
mechanics and incorporates them with the Schrödinger equation. It also includes
time-dependent quantum chemistry-including propagation of density matrices and
time evolution of probability distributions. The target of the note is aimed at
those who seek to understand the complexities of many-body systems in quantum
chemistry.
This introductory note
provides a sound basis in quantum chemical theory. It is structured by a brief
overview of basic concepts, followed by close scrutiny of the GAMESS
computational chemistry package and its applications. The note provides a
starting point for the theory behind calculations performed in quantum chemical
chemistry; it can be suitable for those new to computational chemistry or for
students looking to get a foot in the door as regards practical tools for
molecular simulation.