Complete basis set limits of local second-order Møller–Plesset perturbation theory

Abstract

The performance of local Møller–Plesset second-order perturbation theory (LMP2) and the impact of domain choice upon accuracy for a series of correlation consistent basis sets have been examined. MP2 correlation energies were calculated for 31 molecules ranging from 4 to 26 atoms, and containing up to 10 non-hydrogen atoms. The correlation energies were extrapolated to the complete basis set (CBS) limit using various schemes for comparison. The percent CPU savings for the local MP2 calculations as compared with conventional MP2 calculations are provided.

Keywords:

• local method
• MP2
• local MP2
• domain choice
• CBS limit
• extrapolation
• correlation energy

Acknowledgements

The authors gratefully acknowledge support from the National Science Foundation (Grant No. CHE-0809762 and CHE-1213874). Local computer resources were, in part, provided via NSF (CHE-0741936), and by Academic Computing Services at the University of North Texas on the UNT Research Cluster. Grateful acknowledgements also go to the United States Department of Energy for support of the Center for Advanced Scientific Computing and Modeling (CASCaM). Vinay Ramasesh was a student in the Texas Academy of Mathematics and Science. Sonja Hannibal was supported via a German Academic Exchange (DAAD) student fellowship.