Zobrazeno 1 - 10
of 115
pro vyhledávání: '"Seiichiro Ten-no"'
Autor:
Osamu Hino, Seiichiro Ten-no
Publikováno v:
International Journal of Molecular Sciences, Vol 3, Iss 5, Pp 459-474 (2002)
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
Externí odkaz:
https://doaj.org/article/1f8802145afd48c086f28fe00af20ab7
Publikováno v:
The Journal of Physical Chemistry C. 125:21840-21850
Publikováno v:
Journal of chemical theory and computation. 17(6)
In this study, we continue to develop the recently proposed second-order perturbation theory for the spin-projected Hartree-Fock method [Tsuchimochi, T.; Ten-no, S. L. J. Chem. Theory Comput.2019,15, 6688] in various aspects. A new, stable imaginary
Publikováno v:
Journal of Chemical Information and Modeling. 59:3770-3781
The effect of molecular orientational correlations on the solvation free energy (SFE) of one-dimensional and three-dimensional reference interaction site models (1D- and 3D-RISM) is investigated. The repulsive bridge correction (RBC) and the partial
Autor:
Seiichiro Ten-no, Takashi Tsuchimochi
Publikováno v:
Journal of Computational Chemistry. 40:265-278
Recently, we introduced an orbital-invariant approximate coupled-cluster (CC) method in the spin-projection manifold. The multi-determinantal property of spin-projection means that the parametrization in the spin-extended CC (ECC) ansatz is nonorthog
Publikováno v:
Physical Review Research. 2
Although spin is a core property in fermionic systems, its symmetry can be easily violated in a variational simulation, especially when strong correlation plays a vital role therein. In this study, we will demonstrate that the broken spin-symmetry ca
Autor:
Enhua Xu, Cyrus Umrigar, Ilias Magoulas, Janus J. Eriksen, Wenjian Liu, Mark R. Hoffmann, Ali Alavi, Ning Zhang, Khaldoon Ghanem, K. Birgitta Whaley, Piotr Piecuch, Jun Shen, Seung-Hoon Lee, Tyler A. Anderson, Yuan Yao, Daniel S. Levine, Martin Head-Gordon, J. Emiliano Deustua, Norm M. Tubman, Diptarka Hait, Seiichiro Ten-no, Sandeep Sharma, Garnet Kin-Lic Chan, Jürgen Gauss
Publikováno v:
The journal of physical chemistry letters, vol 11, iss 20
We report on the findings of a blind challenge devoted to determining the frozen-core, full configuration interaction (FCI) ground state energy of the benzene molecule in a standard correlation-consistent basis set of double-$\zeta$ quality. As a bro
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5c5d77b7e2a14018340a7c9aa16b89b0
https://escholarship.org/uc/item/6vm4w6tr
https://escholarship.org/uc/item/6vm4w6tr
We introduce a new augmented adaptation of the recently developed full coupled-cluster reduction (FCCR) with a second-order perturbative correction, abbreviated as FCCR(2). FCCR is a selected coupled-cluster expansion aimed at optimally reducing the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::01f07d523177900640f8c793a8f7e501
Autor:
Takashi Tsuchimochi, Seiichiro Ten-no
Publikováno v:
Journal of chemical theory and computation. 15(12)
We propose two different schemes for second-order perturbation theory with spin-projected Hartree-Fock. Both schemes employ the same ansatz for the first-order wave function, which is a linear combination of spin-projected configurations. The first s
Autor:
Motoyuki Uejima, Seiichiro Ten-no
Publikováno v:
Journal of Chemical Physics; 2017, Vol. 146 Issue 10, p1-11, 11p, 3 Diagrams, 3 Charts, 3 Graphs