Basis Set Limit of CCSD(T) Energies: Explicit Correlation Versus Density-Based Basis-Set Correction.

ABSTRACT: A thorough comparison is carried out for explicitly correlated and density-based basis-set correction approaches, which were primarily developed to mitigate the basis-set incompleteness error of wave function methods. An efficient implementation of the density-based scheme is also presented, utilizing the density-fitting approximation. The performance of these approaches is comprehensively tested for the second-order Møller-Plesset (MP2), coupled-cluster singles and doubles (CCSD), and CCSD with perturbative triples [CCSD(T)] methods with respect to the corresponding complete basis set references. It is demonstrated that the density-based correction together with complementary auxiliary basis set (CABS)-corrected Hartree-Fock energies is highly robust and effectively reduces the error of t

SUBMITTER: Mester D 

PROVIDER: S-EPMC10688194 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature