Frequency-dependent (hyper-)polarizability

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
• lifetime effects can be included
• code is parallelized
• basis sets with diffuse functions

Links

ADF User Documentation: TDDFT, polarizabilities, hyperpolarizabilities, lifetime effects, dispersion coefficients
ADF-GUI: spectroscopic properties
Examples: TDDFT applications
References: polarizabilities, hyperpolarizabilities, dispersion coefficients
Related: excitation energies, optical rotation