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Quantum Chemistry II (MCh WP4)

Advanced Quantum Chemistry Methods
SoSe 2019

Lecture:   Di, 13:15-14:45, Sem. R. 0.005 (MCTC); Beginn: 02.04.2019
Introduction to :   09.04.2019, 12:45 Uhr, Sem. R. 0.005 (MCTC)

 

11.04-30.05 programming part (6 weeks):

week 1: introduction to linux and fortran

week 2: I/O-basics, program structuring, RHF

week 3: RHF, Mulliken-analysis

week 4: electron density, gradient, optimization

weeks 5+6: UHF, spinconamination, MP2

 

Tue. 04.06: introduction to the application/computational chemistry part

 

05.06-12.07 application part (5 weeks, 11 tasks):

 

To be announced:  registration in Basis for the oral exam

 

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