Electronic and Molecular Structure Theory Ruhr-Universität Bochum
Many-electron wavefunctions; Second quantization. Self-consistent field (SCF) and multiconfigurational self-consistent field (MCSCF) methods; CASSCF; RASSCF; choice and validation of active spaces. Multireference correlation methods: multireference perturbation theory, CASPT(2); multireference CI, externally and internally contracted variants. Coupled Cluster methods: exponential wavefunction ansatz, projected Schrödinger equation, standard models, perturbative triples correction, CCSD(T). Explicitly-correlated F12 methods: static and dynamic correlation, geminals, MPn-F12 and CC-F12 methods. Efficient methods for large systems, integral screening and approximations.
Students acquire a overview on electronic and molecular structure theory and quantum chemical methods and how these methods can be applied to solve problems in structure determination, thermochemistry, and spectroscopy. Furthermore they will learn how to judge the accuracy and reliability of methods and how to analyse of electronic and molecular structure calculations.
Knowledge of basic molecular quantum mechanics
Week1: Introduction Week2: followed by Week3 to the Final Week
Online Course Requirement
Every summer semester Elective Course a) Lecture b) Exercise
Site for Inquiry
Please inquire about the courses at the address below.
Contact person: firstname.lastname@example.org
Email address: https://www.chemie.ruhr-uni-bochum.de/imperia/md/content/chemie/studium/modulhandbuch_ba_biochemie_05_2019.pdf#page=80