Ontology highlight
ABSTRACT:
SUBMITTER: Bruneval F
PROVIDER: S-EPMC8733722 | biostudies-literature | 2021
REPOSITORIES: biostudies-literature
Bruneval Fabien F Dattani Nike N van Setten Michiel J MJ
Frontiers in chemistry 20211221
We use the GW100 benchmark set to systematically judge the quality of several perturbation theories against high-level quantum chemistry methods. First of all, we revisit the reference CCSD(T) ionization potentials for this popular benchmark set and establish a revised set of CCSD(T) results. Then, for all of these 100 molecules, we calculate the HOMO energy within second and third-order perturbation theory (PT2 and PT3), and, <i>GW</i> as post-Hartree-Fock methods. We found <i>GW</i> to be the ...[more]