Multilevel Approaches within the Local Pair Natural Orbital Framework

Multilevel Approaches within the Local Pair Natural Orbital Framework

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 (

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Bibliographische Detailangaben
Veröffentlicht in:Journal of chemical theory and computation 2017-07, Vol.13 (7), p.3198-3207
Hauptverfasser: Sparta, Manuel, Retegan, Marius, Pinski, Peter, Riplinger, Christoph, Becker, Ute, Neese, Frank
Format: Artikel
Sprache:eng
Schlagworte:
Accuracy
Catalysis
Deoxyribonucleic acid
Dimerization
DNA
Fragments
Mathematical analysis
Molecular chains
Potential energy
Quantum chemistry
Thresholds
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Beschreibung
Zusammenfassung: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 (
ISSN:1549-9618
1549-9626
DOI:10.1021/acs.jctc.7b00260