Journal
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
Volume 3, Issue 5, Pages 459-474Publisher
MDPI AG
DOI: 10.3390/i3050459
Keywords
Coulomb hole; correlation factor; transcorrelated Hamiltonian; resolution of identity; spherically symmetric geminal
Funding
- Ministry of Education, Culture, Sports, Science and Technology in Japan [12042233]
- Japan Society for the Promotion of Science [13440177]
- Grants-in-Aid for Scientific Research [12042233, 13440177] Funding Source: KAKEN
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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 Moller-Plesset partitioning and biorthogonal orbitals. Benchmark calculations are performed for 10-electron systems with a series of basis sets.
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