What do you mean by "higher"? Bigger, newer, more popular, better tested?
Generally yes, basis set families are usually designed to improve results on increasing the size of a set within one family. Though, there are some tips to keep in mind:
- These improvements are not always monotonous, sometimes small sets perform better, than average sets, generally only extrapolation to complete basis set will eliminate the error
-Balance is also important, too much basis functions somewhere, and too little somewhere else can result even in artificial electron density shifts
-Different sets families are better for different methods
And so on...
Hi,
It depends on the type of molecule and type of the calculation one does. For example diffuse functions included in basis sets would give better results for absorption. For optimizations, polarization functions would give good results. Not only basis functions, functional also play vital role.
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