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).

Download

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