MP2-F12 Basis Set Convergence near the Complete Basis Set Limit: Are h Functions Sufficient?

ABSTRACT: We have investigated the title question for the W4-08 thermochemical benchmark using l-saturated truncations of a large reference (REF) basis set, as well as for standard F12-optimized basis sets. With the REF basis set, the root-mean-square (RMS) contribution of i functions to the MP2-F12 total atomization energies (TAEs) is about 0.01 kcal/mol, the largest individual contributions being 0.04 kcal/mol for P₂ and P₄. However, even for these cases, basis set extrapolation from {g,h} basis sets adequately addresses the problem. Using basis sets insufficiently saturated in the spdfgh angular momenta may lead to exaggerated i function contributions. For extrapolation from spdfg and spdfgh basis sets, basis set conver

SUBMITTER: Mehta N 

PROVIDER: S-EPMC9234959 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature