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Electronic ground states

General aspects
Wave function theory
Density functional theory

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

General aspects
Experiment to theory
TDDFT
Multireference response
ADC
Exciton coupling model
- Implementation of the exciton coupling model

Environment

Localized properties
Embedding potentials
- Non-polarizable embedding
- Polarizable embedding

Visualization

Molecular structure and dynamics
Electronic structure
- Orbitals and densities
- Excited states
Spectra and properties
- Spectrum broadening

Tutorials and workflows

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

Bibliography

How to cite and contact
References

Repository
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.ipynb

Spectra and properties

Spectra and properties#

This chapter will discuss the visualization of spectra and properties, and is for now focused on spectrum broadening.

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Excited states

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Spectrum broadening

By The eChem team

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