MOLCAS manual:
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10.1 Computing high symmetry molecules.
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V. Advanced Examples and Annexes
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V. Advanced Examples and Annexes
10. Examples
Subsections
10.1 Computing high symmetry molecules.
10.1.1 A diatomic heteronuclear molecule: NiH
10.1.2 A diatomic homonuclear molecule: C
2
10.1.3 A transition metal dimer: Ni
2
10.1.4 High symmetry systems in
MOLCAS
10.2 Geometry optimizations and Hessians.
10.2.1 Ground state optimizations and vibrational analysis
10.2.2 Excited state optimizations
10.2.3 Restrictions in symmetry or geometry.
10.2.3.1 Optimizing with geometrical constraints.
10.2.3.2 Optimizing with symmetry restrictions.
10.2.4 Optimizing with Z-Matrix.
10.2.5 CASPT2 optimizations
10.3 Computing a reaction path.
10.3.1 Studying a reaction
10.3.1.1 Reactant and product
10.3.1.2 Transition state optimization
10.3.2 Finding the reaction path - an IRC study
10.4 High quality wave functions at optimized structures
10.5 Excited states.
10.5.1 The vertical spectrum of thiophene.
10.5.1.1 Planning the calculations.
10.5.1.2 Generating Rydberg basis functions
10.5.1.3 SEWARD and CASSCF calculations.
10.5.1.4 CASPT2 calculations.
10.5.1.5 Transition dipole moment calculations.
10.5.2 Influence of the Rydberg orbitals and states. One example: guanine.
10.5.3 Other cases.
10.6 Solvent models.
10.6.1 Kirkwood model.
10.6.2 PCM
10.6.3 Calculation of solvent effects: Kirkwood model.
10.6.4 Solvation effects in ground states. PCM model in formaldehyde.
10.6.5 Solvation effects in excited states. PCM model and acrolein.
10.7 Computing relativistic effects in molecules.
10.7.1 Scalar relativistic effects
10.7.2 Spin-Orbit coupling (SOC)
10.7.3 The PbO molecule
10.8 Extra information about basis sets and integrals
10.8.0.0.1 Basis set format
10.8.0.0.2 The basis set label and the ECP libraries
10.8.0.1 One-Electron Integral Labels
10.9 Core and Embedding Potentials within the SEWARD Program
10.9.1
seward
input for Effective Core Potential calculations
10.9.2
seward
input for Embedded Cluster calculations
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10.1 Computing high symmetry molecules.
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V. Advanced Examples and Annexes
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V. Advanced Examples and Annexes
