Multilevel Approaches within the Local Pair Natural Orbital Framework.
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DOI: 10.1021/acs.jctc.7b00260
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 ( read more here.
Keywords: pair; framework; dlpno ccsd; accuracy ... See more keywords
Principal Domains in Local Correlation Theory.
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DOI: 10.1021/acs.jctc.9b00619
Abstract: The computational efficiency of local correlation methods is strongly dependent on the size of the domain of functions used to expand local correlating orbitals such as orbital specific or pair natural orbitals. Here we define… read more here.
Keywords: principal domains; correlation theory; local correlation; pair natural ... See more keywords