The programs described below have not yet been made generally available.
The standard basis sets that are provided are sufficiently flexible to accommodate the needs of almost every type of calculation of almost every user. Therefore, the first question should be: do I really need to make my own basis set? Almost always, the answer should be 'no', because of the availability of the directories (ZORA/) SZ-QZ4P (old names I-V) and basis set directories containing diffuse ET basis and fit sets. If however, you decide that these basis sets might be insufficiently reliable for your purpose, you can use the utilities described below.
At the moment, there are several restrictions to these utilities. (We currently do not yet make these utilities generally available as they have not been very extensively tested yet. People who think they may need these utilities should contact SCM). First, only starting points (basis sets for the occupied shells) are available for elements up to Kr. Also, we currently have some reservations about the ET basis sets from K-Kr, because of the relatively large basis set superposition errors that occur. Nevertheless, for accurate all-electron nonrelativistic basis sets up to Kr, the utilities may still prove a very useful tool. The tools have not yet been tested to work properly for the generation of basis sets suitable for ZORA calculations.
What is the basic idea behind the basis set utilities?
