Technical
  • The implementation is based upon a highly optimized numerical integration scheme for the evaluation
    of matrix elements of the Fock operator, property integrals involving the charge density, etc.
    The code has been vectorized and parallelized.
  • Basis functions are Slater-Type Orbitals (STOs).
    A database is available with several basis sets for each atom in the periodic table of elements.
  • The Coulomb potential is evaluated via an accurate fitting of the charge density with so-called
    fit functions, which are Slater-type exponential functions centered on the atoms.
    The fit functions are included in the database files.
  • A frozen core facility is provided for an efficient treatment of the inner atomic shells.
  • Extensive use is made of point group symmetry.
    Most of the commonly encountered symmetry groups are available.
  • Linear scaling techniques are used to speed up calculations on large molecules

 

Copyright      Terms of Use      Privacy Policy
Search:
Home
About
News
Sitemap
Contact
Why ADF?
Brochure
Demos
Trial Version
How to buy
Downloads
FAQ
Newsletters
Documentation
Community