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Electronic ground states

General aspects
Wave function theory
Density functional theory
Multireference methods
- MCSCF
- MC-PDFT

Molecular structure and dynamics

General aspects
Gradients
- Energy gradients
- Property gradients
Hessians and vibrations
- Molecular Hessians
- Vibrational analysis
Structure optimization
PES interpolation techniques
- Constructing the PES by interpolation
Molecular dynamics

Spectra and properties

General aspects
Experiment to theory
- UV/vis absorption
  - One-photon absorption
  - Two-photon absorption
- Optical activity
Wave function methods
Time-dependent DFT
Multireference methods

Environment

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

Visualization

Molecular structure and dynamics
Electronic structure
- Orbitals and densities
Spectra and properties
- Excited states
- 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
Google Colab notebooks

Bibliography

How to cite and contact
References

Repository
Open issue

.ipynb

From structure to spectrum

From structure to spectrum#

../../_images/wf_spectra.png

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By The eChem team

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