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Course Jukebox

Course Jukebox

Course Detail

Degree
Master
Standard Academic Year
Intended for Semester 2,4
Course delivery methods
face-to-face
Subject
Physical sciences
Program
School
Faculty of Chemistry and Biochemistry
Department
Campus
RUB main campus
Classroom
Course Offering Year
Course Offering Month
April - July
Weekday and Period
Capacity
a) 10; b) 10
Credits
5 ECTS
Language
English
Course Number

Electronic and Molecular Structure Theory Ruhr-Universität Bochum

Course Overview

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.

Learning Achievement

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.

Competence

Course prerequisites

Knowledge of basic molecular quantum mechanics

Grading Philosophy

Oral exam

Course schedule

Week1: Introduction Week2: followed by Week3 to the Final Week

Course type

Online Course Requirement

Instructor

C. Hättig

Other information

Every summer semester Elective Course a) Lecture b) Exercise

Site for Inquiry

Please inquire about the courses at the address below.

Contact person: anjana.devi@rub.de

Email address: https://www.chemie.ruhr-uni-bochum.de/imperia/md/content/chemie/studium/modulhandbuch_ba_biochemie_05_2019.pdf#page=80