Faculty for Chemistry and Pharmacy - Group of Prof. Zipse
 

Topics

  1. UNIX and Chemistry Software
    1. UNIX software
      1. helpful UNIX commands
    2. application software
      1. Gaussian
        1. input files for Gaussian 03
        2. running Gaussian jobs through a queueing system
        3. output files generated by Gaussian 03
      2. MOLPRO
        1. input files for MOLPRO
        2. running MOLPRO jobs through a queueing system
        3. output files generated by MOLPRO
      3. ORCA
        1. input files for ORCA
        2. running ORCA jobs through a queueing system
        3. output files generated by ORCA
      4. GaussView
      5. Molden
  2. basis sets for molecular system
    1. the basis set superposition error (BSSE)
    2. effective core potentials (ECP)
  3. density functional theory
    1. DFT methods
    2. Double-hybrid DFT methods
    3. technical aspects
  4. accurate thermochemistry
    1. Gaussian Theories: G2, G3, G4
    2. Weizmann Theories
    3. isodesmic reactions
  5. inspecting molecular orbitals
    1. from the Gaussian output file
    2. with MOLDEN
    3. with GaussView
  6. population analysis - where really are these electrons?
    1. the Mulliken population analysis
    2. the Natural Bond Orbital (NBO) Analysis
    3. inspecting the molecular electrostatic potential
    4. fitting the molecular electrostatic potential I: CHELPG
    5. fitting the molecular electrostatic potential II: Merz-Singh-Kollman (MK)
    6. the Atoms in Molecules analysis (AIM)
    7. calculating the (Pauling bond order)
  7. solvation effects - how does the solvent affect molecular systems?
    1. Onsager reaction field theory
    2. the polarizable continuum model (PCM)
    3. the supermolecule approach