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.
• Technical:
  • A new way of working with temporary directories to facilitate using ADF in parallel.

Further information

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