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Electronic ground states

Molecular structure and 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

Visualization

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

Search

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By The eChem team