A study of quasidegenerate electronic states by relativistic multi-reference theory
| Project/Area Number |
24550027
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 一般 |
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| Research Field |
Physical chemistry
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| Research Institution | Kyushu University |
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Principal Investigator |
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| Project Period (FY) |
2012-04-01 – 2015-03-31
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| Project Status |
Completed (Fiscal Year 2014)
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| Budget Amount *help |
¥5,590,000 (Direct Cost: ¥4,300,000、Indirect Cost: ¥1,290,000)
Fiscal Year 2014: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2013: ¥2,210,000 (Direct Cost: ¥1,700,000、Indirect Cost: ¥510,000)
Fiscal Year 2012: ¥2,210,000 (Direct Cost: ¥1,700,000、Indirect Cost: ¥510,000)
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| Keywords | 相対論量子化学 / 多参照理論 / 電子状態 |
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| Outline of Final Research Achievements |
Theoretical calculations of molecular systems including heavy atoms need treatment of both relativistic and electron correlation effects. However, the requirement of enormous computational resource makes it difficult to perform. In this study, we succeeded in reducing the computational cost by applying ORMAS method to relativistic calculation.
Many effort have been made to develop a system dividing scheme to reduce the computational cost further for calculating large molecular systems. We focused on the methods using non-orthogonal molecular orbitals. The method is a rigorous method and realizes arbitrary division of the system, however, the solution was difficult to obtain. We developed a new procedure to obtain this solution.
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Report
(4 results)
Research Products
(9 results)
