A new paradigm for determining one electron basis sets: core–valence basis sets for C, N and O

Abstract

Using a new method, exponential parameters are developed to add to the Dunning type correlation consistent basis sets to describe core–valence correlation. Compared with existing core–valence basis sets, the new basis sets are larger, but have vastly improved convergence characteristics, especially for low-lying electronic states. The new method is very general in that it allows the explicit inclusion of electronic excited states as well as ionic states in the basis set determination.

Keywords:

• gaussian basis sets
• core-valence correlation
• electronically excited states

Notes

Note

Supplementary material can be viewed online.