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. …