Tomakomai, Japan

Tomakomai Komazawa University is a private university in Tomakomai, Hokkaido, Japan, established in 1998. The predecessor of the school was founded in 1965. Wikipedia.


Time filter

Source Type

Sekiya M.,Tomakomai Komazawa University | Noro T.,Hokkaido University | Koga T.,Muroran Institute of Technology | Saito S.L.,Chukyo University
Journal of Computational Chemistry | Year: 2010

Developed and reported are compact yet efficient correlating basis sets for the57La and89Ac atoms, missing in the literature. Good performance of these correlating sets is exemplified in molecular applications to diatomic oxides and fluorides. © 2009 Wiley Periodicals, Inc.


Koga T.,Muroran Institute of Technology | Sekiya M.,Tomakomai Komazawa University
Journal of Mathematical Chemistry | Year: 2010

We introduce and discuss a generalized electron-pair radial density function G(q; a) that represents the probability density for the electron-pair radius {pipe}r1+ar2{pipe} to be q, where a is a real-valued parameter. The density function G(q; a) is a projection of the two-electron radial density D2(r1, r2) along lines r1 + ar2 ± q = 0 in the r1r2 plane onto a point in the qa plane, and connects three densities S(s), D(r), and T(t), defined independently in the literature, as a smooth function of a: For an N-electron (N ≥ 2) system, S(s) = G(s; + 1), D(r) = 2G(r; 0)/(N - 1), and T(t) = G({pipe}t{pipe};-1)/2, where S(s) and T(t) are the electron-pair radial sum and difference densities, respectively, and D(r) is the single-electron radial density. Simple illustrations are given for the helium atom in the ground 1s2 and the first excited 1s2s 3S states. © 2010 Springer Science+Business Media, LLC.


Noro T.,Hokkaido University | Sekiya M.,Tomakomai Komazawa University | Koga T.,Muroran Institute of Technology
Theoretical Chemistry Accounts | Year: 2012

For the 54 atoms from H to Xe, compact yet accurate segmented Gaussian-type basis sets have been constructed for all electron calculations. Non-relativistic nZP (Sapporo-nZP) sets for Li-Xe and relativistic nZP (Sapporo-DK-nZP) sets for K-Xe are developed (n = D, T, Q), which efficiently incorporate valence and core electron correlations. Test calculations at the coupled-cluster level of theory are performed for spectroscopic constants of 12 hydrides of s and d-block atoms and 12 diatomics of p-block atoms in their ground states. For all molecules, the calculated spectroscopic constants approach to the experimental values smoothly as the basis set quality increases. © 2012 Springer-Verlag.


Sekiya M.,Tomakomai Komazawa University | Noro T.,Hokkaido University | Koga T.,Muroran Institute of Technology | Shimazaki T.,Muroran Institute of Technology
Theoretical Chemistry Accounts | Year: 2012

For the 15 lanthanide atoms 57La through 71Lu, we report Sapporo-DK-nZP sets (n = D, T, Q), which are natural extensions of the Sapporo-(DK)-nZP sets for lighter atoms and efficiently incorporate the correlation among electrons in the N through P shells as well as the relativistic effect. The present sets well describe the correlation among the 4s and 4p electrons, which are important in the excitation of 4f electrons. Atomic test calculations of 57La, 58Ce, 59Pr, and 60Nd at configuration interaction with the Davidson correction level of theory confirm high performance of the present basis sets. Molecular test calculations are carried out for 57LaF and 70YbF diatomics at the coupled-cluster level of theory. The calculated spectroscopic constants approach smoothly to the experimental values as the quality of the basis set increases. © Springer-Verlag 2012.


Noro T.,Hokkaido University | Sekiya M.,Tomakomai Komazawa University | Koga T.,Muroran Institute of Technology
Theoretical Chemistry Accounts | Year: 2013

For the sixth period s-, d-, and p-block atoms, we report Sapporo-DKH3-nZP (n = D, T, Q) sets, which are compact and efficient segmented contracted Gaussian-type basis sets for relativistic molecular calculations. In the construction of the present sets, we consider the correlation effects among the 5s and 5p outer core and the 5d, 6s, and 6p valence electrons. Test calculations on four hydrides and three oxides are carried out at the CCSD(T) level. Despite the compactness of the present basis sets, the calculated spectroscopic constants show good agreements with the experimental values.


Tomakomai Komazawa University | Entity website


Tomakomai Komazawa University | Entity website


Tomakomai Komazawa University | Entity website

> > > 2015 2015 20159272 Dynamite English Dynamite English 20156281 9:0017:00


Tomakomai Komazawa University | Entity website

059-1292 TEL 0144-61-3122FAX 0144-61-3333 E-mailkoushin@e.t-komazawa ...


PubMed | Tomakomai Komazawa University
Type: Journal Article | Journal: Journal of computational chemistry | Year: 2010

Developed and reported are compact yet efficient correlating basis sets for the (57)La and (89)Ac atoms, missing in the literature. Good performance of these correlating sets is exemplified in molecular applications to diatomic oxides and fluorides.

Loading Tomakomai Komazawa University collaborators
Loading Tomakomai Komazawa University collaborators