Systematic construction of complementary auxiliary basis sets from and for atomic natural orbitals

Abstract

A systematic way to construct compact complementary auxiliary basis sets (ABSs) from and for atomic natural orbital basis sets for the use as resolution-of-the-identity sets in explicitly correlated F12 calculations is presented. The performance of these newly constructed ABSs has been benchmarked in explicitly correlated calculations of absolute energies, ionisation potentials and electron affinities.

Keywords:

• complementary auxiliary basis
• CABS
• atomic natural orbitals
• ANO
• explicitly correlated coupled-cluster singles and doubles
• CCSD(F12)

Acknowledgments

The work of WK has been supported by the Deutsche Forschungsgemeinschaft (DFG) through the Center for Functional Nanostructures [grant number C3.3].

Notes

1. Systematic tests with decontracted augmented correlationconsistent basis sets of quadruple-ζ to hextuple-ζ quality, the JKBAS, the CBAS, and some combinations of these sets revealed that only the union of the decontracted aug-cc-pCV6Z, CBAS, and JKBAS can fulfill all CABS requirements for small and large basis sets.