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Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis.
Neese F, Hansen A, Liakos DG. Neese F, et al. J Chem Phys. 2009 Aug 14;131(6):064103. doi: 10.1063/1.3173827. J Chem Phys. 2009. PMID: 19691374
This work is an extension of the earlier developed LPNO coupled-electron pair approximation (LNPO-CEPA) method [F. Neese et al., Chem. Phys. 130, 114108 (2009)] and makes extended use of the resolution of the identity (RI) or density fitting (DF) approximation. ...
This work is an extension of the earlier developed LPNO coupled-electron pair approximation (LNPO-CEPA) method [F. Neese et al …
Efficient and accurate local single reference correlation methods for high-spin open-shell molecules using pair natural orbitals.
Hansen A, Liakos DG, Neese F. Hansen A, et al. Among authors: neese f. J Chem Phys. 2011 Dec 7;135(21):214102. doi: 10.1063/1.3663855. J Chem Phys. 2011. PMID: 22149774
This work is an extension of the closed-shell LPNO methods developed earlier [F. Neese, F. Wennmohs, and A. Hansen, J. Chem. Phys. 130, 114108 (2009); F. Neese, A. Hansen, and D. G. Liakos, J. Chem. Phys. 131, 064103 (2009)]. ...
This work is an extension of the closed-shell LPNO methods developed earlier [F. Neese, F. Wennmohs, and A. Hansen, J. …
529 results