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

New Transcorrelated Method Improving the Feasibility of Explicitly Correlated Calculations

1
Graduate School of Human Informatics, Nagoya University, Chikusa-ku Nagoya 464-8601 Japan
2
The Graduate University for Advanced Sciences, Myodaiji, Okazaki 444-8585 Japan
*
Author to whom correspondence should be addressed.
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)
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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 Coulomb hole; correlation factor; transcorrelated Hamiltonian; resolution of identity; spherically symmetric geminal
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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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.

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