5.1. Examples

• 5.1.1. Computing high symmetry molecules
  • 5.1.1.1. A diatomic heteronuclear molecule: \(\ce{NiH}\)
  • 5.1.1.2. A diatomic homonuclear molecule: \(\ce{C2}\)
  • 5.1.1.3. A transition metal dimer: \(\ce{Ni2}\)
  • 5.1.1.4. High symmetry systems in Molcas
• 5.1.2. Geometry optimizations and Hessians
  • 5.1.2.1. Ground state optimizations and vibrational analysis
  • 5.1.2.2. Excited state optimizations
  • 5.1.2.3. Restrictions in symmetry or geometry
    • 5.1.2.3.1. Optimizing with geometrical constraints
    • 5.1.2.3.2. Optimizing with symmetry restrictions
  • 5.1.2.4. Optimizing with Z-Matrix
  • 5.1.2.5. CASPT2 optimizations
• 5.1.3. Computing a reaction path
  • 5.1.3.1. Studying a reaction
    • 5.1.3.1.1. Reactant and product
    • 5.1.3.1.2. Transition state optimization
  • 5.1.3.2. Finding the reaction path – an IRC study
• 5.1.4. High quality wave functions at optimized structures
• 5.1.5. Excited states
  • 5.1.5.1. The vertical spectrum of thiophene
    • 5.1.5.1.1. Planning the calculations
    • 5.1.5.1.2. Generating Rydberg basis functions
    • 5.1.5.1.3. SEWARD and CASSCF calculations
    • 5.1.5.1.4. CASPT2 calculations
    • 5.1.5.1.5. Transition dipole moment calculations
  • 5.1.5.2. Influence of the Rydberg orbitals and states. One example: guanine
  • 5.1.5.3. Other cases
• 5.1.6. Solvent models
  • 5.1.6.1. Kirkwood model
  • 5.1.6.2. PCM
  • 5.1.6.3. Calculation of solvent effects: Kirkwood model
  • 5.1.6.4. Solvation effects in ground states. PCM model in formaldehyde
  • 5.1.6.5. Solvation effects in excited states. PCM model and acrolein
• 5.1.7. Computing relativistic effects in molecules
  • 5.1.7.1. Scalar relativistic effects
  • 5.1.7.2. Spin–orbit coupling (SOC)
  • 5.1.7.3. The \(\ce{PbO}\) molecule