Contents
Table of Contents
Introduction
.. Purpose of this document
.. What should you certainly read?
.. History, motivation, and general considerations
.. New naming conventions and abbreviations
.. Credits
.. References
What basis SET SHOULD I USE IN ADF?
.. ZORA or nonrelativistic calculation?
.. Large or small molecule?
.. Frozen core or all-electron?
.. Diffuse functions needed?
.. Normal or even-tempered basis?
What Basis sets have changed in ADF2002?
.. Files added in Dirac, SZ-TZ2P (I-V), ZORA
.. Most important changes in basis sets SZ-TZ2P (I-V)
.. Most important changes in basis sets ZORA/SZ-TZ2P (ZORA/I-V)
What accuracy do the basis sets give?
.. Summary of test results
Appendix. How TO make EVEN-tempered basis/fit sets?
.. What is the basic idea behind the basis set utilities?
.. The utility questbas
.. The utility rafbas
.. The utility etprog
.. The utility etwrite
What Basis sets have changed in ADF2002?
Files added in Dirac, SZ-TZ2P (I-V), ZORA
Most important changes in basis sets SZ-TZ2P (I-V)
Most important changes in basis sets ZORA/SZ-TZ2P (ZORA/I-V)
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