Subject 2. Conformational studies. |
Potential energy surface.
Characterization of singular points. Optimization of geometries. Optimization of transition states. Constrained optimizations. Conduction methods. Conformational sampling. IRC methods. |
Subject 4. Applications to the calculation of energy properties. |
Thermodynamics properties. Basis set superposition error. Isogyric reactions. Isodesmic reactions. Homdesmotic reactions. Gn and CBS methods. |
Subject 6. Models of salvation. |
Continuum models of salvation. Inclusion of explicit solvent molecules. Mixed methods. |