Lecture topics
1)
Introduction to electronic structure theory with periodic boundary conditions
2)
Symmetry and crystallography, part 1
3)
Symmetry and crystallography, part 2
4)
Semiempirical methods (Software: MOPAC)
5)
Hartree-Fock and DFT (Software: Crystal)
6)
Periodic calculations: structure optimization
7)
Periodic calculations: vibrational propertie
8)
Periodic calculations: electron density and population analysis
9)
Electron correlation, part 1
10)
Electron correlation, part 2
11)
Embedded cluster approach (Software: MOLCAS)
12)
Embedded fragment approach (Software: Crystal, Cryscor)
13)
Relativity, Lanthanide chemistry
14)
Calculation of electronic excitations
