《Introduction to Hartree-Fock and CI Methods》.pdf

John von Neumann Institute for Computing Introduction to Hartree-Fock and CI Methods Volker Staemmler published in Computational Nanoscience: Do It Yourself!, J. Grotendorst, S. Bl¨ugel, D. Marx (Eds.), John von Neumann Institute for Computing, J¨ulich, NIC Series, Vol. 31, ISBN 3-00-017350-1, pp. 1-18, 2006. c 2006 by John von Neumann Institute for Computing Permission to make digital or hard copies of portions of this work for personal or classroom use is granted provided that the copies are not made or distributed for profit or commercial advantage and that copies bear this notice and the full citation on the first page. To copy otherwise requires prior specific permission by the publisher mentioned above. http://www.fz-juelich.de/nic-series/volume31 Introduction to Hartree-Fock and CI Methods Volker Staemmler Chair of Theoretical Chemistry Ruhr-Universit¨at Bochum Universit¨atsstr. 150, 44780 Bochum, Germany E-mail: volker.staemmler@theochem.rub.de This lecture presents a short introduction to the most elementary concepts of wave function based quantum chemistry. In the first part, the molecular Hamiltonian is specified and the Born- Oppenheimer approximation is made. Thereafter, the most important properties of electronic wave functions are discussed: normalization, antisymmetry and inclusion of the electronic spin. This leads to the concept of Slater determinants constructed from spin orbitals. How the molec- ular orbitals can be calculated by means of the Hartree-Fock approach is shown for the simplest case of a closed shell state. Finally, a presentaion of the configuration interaction (CI) method