Contents Basis sets for ADF and BAND
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
Introduction
Purpose of this document
What should you certainly read?
History, motivation, and general considerations
New naming conventions and abbreviations
Credits
References
85.10.201.17
Copyright
Terms of Use
Privacy Policy
Home
Products
Try & Buy
Downloads
Documentation
Support
Highlights
News
About SCM
Contact
Home
Products
Try & Buy
Downloads
Documentation
Support
Highlights
News
About SCM
Contact
Search:
Documentation
Publications
Theses
Old Versions
Developer
