Purpose of this document

This document intends to do the following:

  • Explain which basis sets are suitable for your problem.
  • Describe the changes that have been made to the basis sets in ADF and
    explain why these changes have been made.
    Important: starting from the ADF2002 release the names of the standard basis sets have changed to more intuitive names:
    I→SZ, II→DZ, III→DZP, IV→TZP, and V→TZ2P.
    Similarly, the names for even-tempered basis sets in the $ADFRESOURCES/ET
    subdirectory have obtained similar names (VI→ET-QZ3P).
  • Document the typical accuracy that can be obtained for diatomic molecules,
    using the various basis sets in ADF.
  • Explain how even-tempered basis sets can be generated with the basis set utilities in ADF.

 

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