ADF2002.03 version released

Main benefits of new version

  • New functionality:
    • Time-Dependent DFT in BAND for frequency-dependent dielectric functions
    • Distance cut-offs and confinement options for improved performance of BAND
    • AddRemove link model for QM/MM calculations
    • Improved regular basis sets TZ2P+ for transition metals Sc to Zn and improved even-tempered basis set ET-pVQZ for elements H to Kr.
  • Bug fixes:
  • Important bug fix for geometry optimizations in Z-matrix coordinates
  • Various other bug fixes for both geometry optimizations and various types of single-point calculations.
  • A new way of working with temporary directories to facilitate using ADF in parallel.
  • Technical:

Further information

Detailed information on the changes made for this version can be obtained from the Updates document (PDF).


ADF users can obtain the new version from the Download page.