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4.1 Computing high symmetry
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4. Examples
Subsections
4.1 Computing high symmetry molecules.
4.1.1 A diatomic heteronuclear molecule: NiH
4.1.2 A diatomic homonuclear molecule: C
4.1.3 A transition metal dimer: Ni
4.1.4 High symmetry systems in
MOLCAS
4.2 Geometry optimizations and numerical Hessians.
4.2.1 Ground state optimizations
4.2.2 Excited state optimizations
4.2.3 Restrictions in symmetry or geometry.
4.3 Excited states.
4.3.1 The vertical spectrum of thiophene.
4.3.1.1 Planning the calculations.
4.3.1.2 Generating Rydberg basis functions
4.3.1.3 SEWARD and CASSCF calculations.
4.3.1.4 CASPT2 calculations.
4.3.1.5 Transition dipole moment calculations.
4.3.2 Influence of the Rydberg orbitals and states. One example: guanine.
4.3.3 Other cases.
4.4 Calculations in a cavity.
4.4.1 Solvent effects on ground states.
4.4.2 Solvent effects on excited states.
4.5 Computing a reaction path.
4.5.1 Optimizing the geometries of reactants and products
4.5.2 Finding a transition state geometry
4.5.3 High quality wave functions at the obtained geometries
(C) Lund University, 2000
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