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
using the various basis sets in ADF.
- Explain how even-tempered basis sets can be generated
with the basis set utilities in ADF.