What was called basis VI in an early stage of Prof. Del Chong's basis
set project has
been given the hopefully somewhat more descriptive name ET/ET-QZ3P in
the official release. Similarly VII has been called ET-QZ+5P.
After these initial even-tempered basis sets, Prof. Chong devised a more
one with a very good price/performance ratio. It is called ET-pVQZ.
For most calculations where energies or geometries are important, ET-pVQZ
should give very reliable results close to the basis set limit.
However, in most cases the traditional basis sets TZP ("IV" in old ADF
and TZ2P ("V") will give also very reliable results at a much lower
cost. We recommend the ET basis sets for cases where high accuracy is
or where computational cost is not an issue.
If computational cost is not an issue, for example because you have a
molecules, or if you need near-basis-set-limit results for heavier
Kr, we recommend ZORA/QZ4P, which is even larger than ET-pVQZ.
In fact ET-pVQZ has been devised to give (for elements 1-36) a quality close
to ZORA/QZ4P but at a basis set size not much larger than TZ2P.
Stan van Gisbergen
> ADF users:
> The Basis set VII as written in old name stand for
>what basis set? On this topic the technical manual clarify
>only up to basis set V. Any information will be greatly
Received on 2003-08-18 09:01:02
This archive was generated by hypermail 2.2.0 : 2006-11-02 07:00:02 CET