Advanced generation of molecular orbital program towards spectroscopic accuracy
| Project/Area Number |
23350009
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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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 | Kobe University |
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Principal Investigator |
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| Project Period (FY) |
2011-04-01 – 2015-03-31
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| Project Status |
Completed (Fiscal Year 2014)
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| Budget Amount *help |
¥19,760,000 (Direct Cost: ¥15,200,000、Indirect Cost: ¥4,560,000)
Fiscal Year 2014: ¥4,550,000 (Direct Cost: ¥3,500,000、Indirect Cost: ¥1,050,000)
Fiscal Year 2013: ¥4,550,000 (Direct Cost: ¥3,500,000、Indirect Cost: ¥1,050,000)
Fiscal Year 2012: ¥5,070,000 (Direct Cost: ¥3,900,000、Indirect Cost: ¥1,170,000)
Fiscal Year 2011: ¥5,590,000 (Direct Cost: ¥4,300,000、Indirect Cost: ¥1,290,000)
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| Keywords | F12理論 / 電子相関 / 高精度計算 / 分光学的精度 / コード自動生成 / カスプ条件 / 論理推進演算子 / 四成分相対論 / QED補正 |
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| Outline of Final Research Achievements |
Woking equations and optimized code for higher order coupled cluster methods are automatically generated using the strings representations of diagrams. We also developed 4-component relativistic MP2-F12 and novel MP3-F12 based on an extended rational generator. In order to apply the F12 methods to large molecules, we performed massively parallel implementations exploiting molecular numerical integrations, and the code is extended to the second order Dyson-F12 and restrained denominator (RD) MP2-F12 for accurate ionization and interaction energies of nano-molecules. We also developed the model space quantum Monte Carlo method for arbitrary electronic excited states.
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Report
(5 results)
Research Products
(33 results)
