Construction of relativistic segmented-type basis sets
| Project/Area Number |
21550001
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Physical chemistry
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| Research Institution | Hokkaido University |
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Principal Investigator |
NORO Takeshi 北海道大学, 大学院・理学研究院, 准教授 (50125340)
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| Co-Investigator(Kenkyū-buntansha) |
SEKIYA Masahiro 苫小牧駒沢大学, 国際文化部, 教授 (60241296)
古賀 俊勝 室蘭工業大学, 工学部, 教授 (90113688)
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| Co-Investigator(Renkei-kenkyūsha) |
KOGA Toshikatsu 室蘭工業大学, 工学部, 教授 (90113688)
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| Project Period (FY) |
2009 – 2011
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| Project Status |
Completed (Fiscal Year 2011)
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| Budget Amount *help |
¥5,200,000 (Direct Cost: ¥4,000,000、Indirect Cost: ¥1,200,000)
Fiscal Year 2011: ¥520,000 (Direct Cost: ¥400,000、Indirect Cost: ¥120,000)
Fiscal Year 2010: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2009: ¥3,510,000 (Direct Cost: ¥2,700,000、Indirect Cost: ¥810,000)
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| Keywords | 基底関数 / セグメント型 / 相対論 / webアプリケーション / ランタニド |
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| Research Abstract |
In this work, we have constructed segmented contracted Gaussian basis sets for atoms H through Xe. For heavier atoms after K, we considered the relativistic effects. In spite of their compactness, these basis sets cover 90% of the correlation energies of the accurate natural orbitals in atomic systems. In application to diatomic molecules, they gave good agreement with experimental values on the spectroscopic constants such as equilibrium distance, vibrational frequency, dissociation energy, and excitation energy. These basis sets are named Sapporo-(DK)-nZP (n=D, T, Q) and are available at the web site.
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Report
(4 results)
Research Products
(30 results)
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[Presentation] 舘脇洋2010
Author(s)
中貴俊、秦野やす世、山本茂義、野呂武司
Organizer
分子科学討論会
Place of Presentation
大阪大学・大阪市
Related Report
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