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Electronic ground states

Molecular structure and dynamics

General aspects
- Choice of coordinates
Gradients
- Energy gradients
- Property gradients
Hessians and vibrations
- Molecular Hessians
- Vibrational analysis
Structure optimization
- Optimization methods
- Ground-state structure optimization
Transition-state theory
- Transition state geometry optimization
PES interpolation techniques
- Constructing the PES by interpolation
Molecular dynamics

Spectra and properties

Environment

Visualization

Tutorials and workflows

Constructing workflows
UV/vis spectroscopies
Vibrational spectroscopies
Open shells
- Restricted versus unrestricted
- Static versus dynamic correlation correlation
X-ray spectroscopies

Bibliography

UV/vis absorption

UV/vis absorption#

By The eChem team