   4. Electronic structure of molecules 2+ 4.1 The Schrödinger Equation for molecules 4.2 The Born-Oppenheimer approximation 4.3 Valence-bond theory 4.3.1 The…

Literature Car-Parrinello: D. Marx and J. Hutter Modern Methods and Algorithms of Quantum J. Grotendorst (Ed.), NIC Forschungszentrum Jülich (2000) p.301 D. Sebastiani and…

CHM 4412 Chapter 14 Lecture 23 Born-Oppenheimer approximation 1 The Born-Oppenheimer approximation For polyatomic molecules, we use approximate separation of variables between…

Hartree-Fock Theory Erin Dahlke Department of Chemistry University of Minnesota VLab Tutorial May 25, 2006 Elementary Quantum Mechanics Kinetic energy Potential energy The…

Lecture 10. Chemical Bonding. H2 Molecule References Engel, Ch. 12 Ratner & Schatz, Ch. 10 Molecular Quantum Mechanics, Atkins & Friedman (4th ed. 2005), Ch.8 Computational…

Slide 1 Calculating Potential Energy Curves With Quantum Monte Carlo Andrew D Powell, Richard Dawes Department of Chemistry, Missouri University of Science and Technology,…