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


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. © 2013 Copyright Taylor and Francis Group, LLC.

Publication Title

Molecular Physics