Frequency-dependent (hyper-)polarizabilities
A (frequency dependent) electric field induces a dipole moment in a molecule, which is proportional to the (frequency dependent) molecular polarizability. Van der Waals dispersion coefficients describe the long-range dispersion interaction between two molecules.
Frequency-dependent (hyper)polarizabilities and van der Waals dispersion coefficients are available in ADF as applications of time-dependent DFT (TDDFT). C6, C8, and C10 van der Waals dispersion coefficients for two arbitrary closed-shell molecules can be calculated.
- scalar relativistic effects (ZORA) can be included
- code is parallelized
- basis sets with diffuse functions
Links
ADF User Documentation: TDDFT,
(hyper-)polarizabilities,
dispersion coefficients
ADF-GUI: spectroscopic properties
Examples: TDDFT applications
References: polarizabilities,
hyperpolarizabilities,
dispersion coefficients
Related: excitation energies,
optical rotation
