Multilevel Approaches Within the Local Pair Natural Orbital Framework

Jun 7, 2017 - The linear-scaling local coupled cluster method DLPNO-CCSD(T) allows calculations on systems containing hundreds of atoms to be performe...
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Article pubs.acs.org/JCTC

Multilevel Approaches within the Local Pair Natural Orbital Framework Manuel Sparta, Marius Retegan,# Peter Pinski, Christoph Riplinger, Ute Becker, and Frank Neese* Max Planck Institute for Chemical Energy Conversion, Stiftstrasse 34-36, D−45470 Mülheim an der Ruhr, Germany S Supporting Information *

ABSTRACT: The linear-scaling local coupled cluster method DLPNO-CCSD(T) allows calculations on systems containing hundreds of atoms to be performed while reproducing canonical CCSD(T) energies typically with chemical accuracy (