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TC revision course

Dear students,

in the upcoming winter semester 2022/23 there is going to be an additional course, which is to prepare for the exams in Theoretical Chemistry on 8.11.2022 (TC I, 2. repetition) and 4.4.2023 (TC II, 2. repetition). Target audience are those students studying according to the »old« PO Ba Chemie (2020), who have not passed the module Theoretical Chemistry yet. In this course old examination-papers will be discussed, the solutions of which are not published on ILIAS yet as sample or example solutions under the correspondent lectures TC I and TC II. This course does not replace one’s own initiative, but is to support it.

Place: Hörsaal III
Time: Friday, 14:00-16:00

The following appointments are scheduled:

Preparation TC I on 8.11.2022: 14.10.22, 21.10.22, 28.10.22, 4.11.22
Preparation TC II on 4.04.2023: 16.12.22, 13.01.23, 20.01.23, 27.01.23

Best regards,
Michael Dolg

Dates

June 2022

29th13:00R 413
A Short Introduction to Quantum Computing and Quantum Information Theory
NilsHerrmann

May 2022

12th14:00R 413
One year of groundwork: CAHF/CASCI-SO
SimonLekat

March 2022

24th13:00(Zoom)Defense:
A Rigorously Spin-Adapted and Spin-Complete Coupled Cluster Method for Arbitrary High-Spin Open-Shell States
(This talk will be held via »Zoom« – please request an invitation from the lecturer by e-mail!)
NilsHerrmann

December 2021

7th10:00(Zoom)Defense:
Implementation and Application of the Core Polarization Potential Ansatz in Quantum Chemical Systems
(This talk will be held via »Zoom« – please request an invitation from the lecturer by e-mail!)
SaschaBubeck

February 2021

3rd13:00(Zoom)Defense:
An Automated Process for Reaction Network Construction by Means of B-Spline Curve Analysis
(This talk will be held via »Zoom« – please request an invitation from the lecturer by e-mail!)
NikolasNowak

January 2021

20th13:00(Zoom)Talk:
Introduction to B-Spline Curves and their Applications
(This talk will be held via »Zoom« – please request an invitation from the lecturer by e-mail!)
NikolasNowak

November 2020

25th10:00(Zoom)Defense:
Implementation of a Configuration-Averaged Open-Shell Hartree-Fock Method Using Density Contractions in the Primitive Basis
(This talk will be held via »Zoom« – please request an invitation from the lecturer by e-mail!)
SimonLekat
11th13:00(Zoom)Talk:
Make CPPs Great Again
(This talk will be held via »Zoom« – please request an invitation from the lecturer by e-mail!)
SaschaBubeck
4th13:00(Zoom)Talk:
Symmetry Adapted Basis in the QOL
(This talk will be held via »Zoom« – please request an invitation from the lecturer by e-mail!)
SimonLekat

January 2020

29nd14:00R 413Talk:Spin-Adapted and Spin-Complete Open-Shell CC – Building the Cluster OperatorNilsHerrmann
22nd14:00R 413Talk:Implementation of Population Analysis in the QOLSimonLekat
15th13:00R 413Talk:Generalization of the MTD Approach for Excitonic Energy TransferJan FabianDinkelbach
(Düsseldorf)

December 2019

11th13:00R 413Talk:Twas the Talk Before Christmas: Nice Dipole Polarizabilities and a Naughty UHFSaschaBubeck
4th13:00R 413Talk:Towards an Configuration Interaction Implemention of Non-Abelian Point Groups.DanielleBarnett

November 2019

28th14:00R 413Defense:Implementation and Investigation of the Tailored Coupled Cluster approachMaxMörchen
27thTalk:Spin-Adapted and Spin-Complete Open-Shell CC – Building the Cluster Operator (adjourned sine die!)NilsHerrmann
13thTalk:Relativistic Calculations on Heavy Element Systems: ECP Method and ExamplesXiaoyanCao-Dolg
6thTalk:Web Technologies, Part 2: CSSAnsgarTappenhölter

July 2019

10thTalk:Parse me if you can - Peeking into the land of plentySaschaBubeck

June 2019

26th13:00Talk:Theoretical Studies on NADPH and its oxidized form NADP+XiaoyanCao
12thExcursion:
5thTalk:diag2PSMichaelHanrath

May 2019

29th13:00R 413Talk:How to Understand and Modify Emission Properties of Coinage Metal Complexes.JelenaFöller
(Düsseldorf)
15thDefense:ScfMP method for the generation of local virtual domains in the environment of the Incremental SchemeIlyasTürkmen

April 2019

24thTalk:Geometry Optimization using Numeric GradientsMaximilianMörchen
24thTalk:Implementation of the Tailored Coupled Cluster approachMaximilianMörchen

January 2019

30thTalk:Structural, electronic, UV-vis absorption, and nonlinear optical properties of Actinides motexafins ([An-Motex]2+, An = Ac, Cm, Lr) and its hydrated complexesXiaojunLi
23rdTalk:Spin Adapted and Spin Complete Open Shell CC for Arbitrary Spin States – Reference Implementation and Preliminary ResultsNilsHerrmann
16thTalk:Some aspects of the Modelpotential method regarding molecules.IlyasTürkmen
9thTalk:Energy-consistent relativistic ab initio pseudopotentials for lanthanides. Some preliminary results.MichaelDolg

December 2018

19thTalk:XiaojunLi
11thTalk:(GdCh Christmas Kolloquium)XiaoyanCao
5thTalk:Zur numerischen Lösung der nuklearen Schrödingergleichung: Vergleich von analytischen & numerischen IntegrationsmethodenNikolasNowak

November 2018

15th14:00hOC 413Talk:My first year with the CPP and the QOLSaschaBubeck
14thTalk:On the Nature of Connectivity: R-Scaling of Tensors, Diagrams and N-ScalingMichaelHanrath

October 2018

24thDefenseSarahSegieth
17thDefenseNorahHeinz