Int. J. Mol. Sci. 2002, 3(5), 459-474; doi:10.3390/i3050459
Article

New Transcorrelated Method Improving the Feasibility of Explicitly Correlated Calculations

1,* email and 2
Received: 18 September 2001; Accepted: 14 December 2001 / Published: 31 May 2002
(This article belongs to the Special Issue Recent Advances in Coupled Cluster Theory)
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Abstract: We recently developed an explicitly correlated method using the transcorrelated Hamiltonian, which is preliminarily parameterized in such a way that the Coulomb repulsion is compensated at short inter-electronic distances. The extra part of the effective Hamiltonian features short-ranged, size-consistent, and state-universal. The localized and frozen nature of the correlation factor makes the enormous three-body interaction less important and enables us to bypass the complex nonlinear optimization. We review the basic strategy of the method mainly focusing on the applications to single-reference many electron theories using modified Møller-Plesset partitioning and biorthogonal orbitals. Benchmark calculations are performed for 10-electron systems with a series of basis sets.
Keywords: Coulomb hole; correlation factor; transcorrelated Hamiltonian; resolution of identity; spherically symmetric geminal
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MDPI and ACS Style

Ten-no, S.; Hino, O. New Transcorrelated Method Improving the Feasibility of Explicitly Correlated Calculations. Int. J. Mol. Sci. 2002, 3, 459-474.

AMA Style

Ten-no S, Hino O. New Transcorrelated Method Improving the Feasibility of Explicitly Correlated Calculations. International Journal of Molecular Sciences. 2002; 3(5):459-474.

Chicago/Turabian Style

Ten-no, Seiichiro; Hino, Osamu. 2002. "New Transcorrelated Method Improving the Feasibility of Explicitly Correlated Calculations." Int. J. Mol. Sci. 3, no. 5: 459-474.

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