Calculate UV/VIS spectra

Extensive TDDFT functionality in ADF ensures the efficient and accurate modeling of UV/VIS spectra, phosphorescent processes and excited state geometries or frequencies for simple and complex molecules. With the GUI, you easily calculate, visualize and analyze UV/VIS spectra with TDDFT and fast approximations.

Calculating UV/VIS spectra with ADF

  • scalar and spin-orbit relativistic effects
  • efficient: symmetry and good parallelization
  • fast approximate TDDFT methods: sTDA, sTDDFT, TD+DFT-TB
  • POLTDDFT for very large metallic nanoparticles
  • multi-layer TDDFT calculations: NLO of molecules on nanoparticles, coupled FDE
  • SAOP XC potential with correct asymptotic behavior (see also FAQ)
  • all-electron Slater basis sets, diffuse functions
  • open shell TDDFT, including spin-flip transitions
  • state-selective excitations, core excitations
  • excited state (geometry) optimizations and frequencies
  • vibrationally resolved electronic spectra (Franck-Condon Factors)
  • Circular Dichroism and Optical Rotatory Dispersion
Fast UVVIS calculations with TDDFTB

TDDFTB

The time-dependent extension of our DFTB module enables optical property calculations of very large molecules, especially in combination with intensity selection. Gradients are also available, so that excited states can be optimized and vibrationally resolved spectra can be calculated via numerical frequencies and Franck-Condon factors.

2D TDCDFT response calculation of a thin film and bulk response

Excited state properties in periodic systems

Optical properties of 1D and 3D periodic systems can be calculated with TDDFT or TDCDFT in BAND, including spin-orbit coupling and┬áspecial functionals such as Vignale-Kohn and Berger’s polarization functional.

Since BAND employs all-electron Slater orbitals, core hole states can also be created in band structure calculations. Model potentials such as TB-mBJ and GLLB-sc are available for more accurate band gap calculations.