Extrapolation to the Limit of a Complete Pair Natural Orbital Space in Local Coupled-Cluster Calculations.

ABSTRACT: The domain-based local pair natural orbital (PNO) coupled-cluster DLPNO-CCSD(T) method allows one to perform single point energy calculations for systems with hundreds of atoms while retaining essentially the accuracy of its canonical counterpart, with errors that are typically smaller than 1 kcal/mol for relative energies. Crucial to the accuracy and efficiency of the method is a proper definition of the virtual space in which the coupled-cluster equations are solved, which is spanned by a highly compact set of pair natural orbitals (PNOs) that are specific for each electron pair. The dimension of the PNO space is controlled by the T_CutPNO threshold: only PNOs with an occupation number greater than T_CutPNO are included in the correlation space of a give

SUBMITTER: Altun A 

PROVIDER: S-EPMC7586325 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature