Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory

• Published in: The Journal of chemical physics Vol. 144; no. 2; p. 024109
• Main Authors: Riplinger, Christoph, Pinski, Peter, Becker, Ute, Valeev, Edward F., Neese, Frank
• Format: Journal Article
• Language: English
• Published: United States American Institute of Physics 14.01.2016
• Subjects: AMPLITUDES; ATOMIC CLUSTERS; ATOMS; Basis functions; Black boxes; CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; Clusters; COMPARATIVE EVALUATIONS; CORRECTIONS; ELECTRON CORRELATION; ELECTRONIC STRUCTURE; EXCITATION; GAIN; HARTREE-FOCK METHOD; Infrastructure; INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; INTEGRAL TRANSFORMATIONS; Integral transforms; Linear systems; Mathematical analysis; MOLECULAR CLUSTERS; MOLECULES; NONLINEAR PROBLEMS; Physics; THREE-DIMENSIONAL CALCULATIONS
• ISSN: 0021-9606; 1089-7690; 1089-7690
• DOI: 10.1063/1.4939030

Domain based local pair natural orbital coupled cluster theory with single-, double-, and perturbative triple excitations (DLPNO-CCSD(T)) is a highly efficient local correlation method. It is known to be accurate and robust and can be used in a black box fashion in order to obtain coupled cluster qu...