| Budget Amount *help |
¥16,770,000 (Direct Cost: ¥12,900,000、Indirect Cost: ¥3,870,000)
Fiscal Year 2012: ¥4,810,000 (Direct Cost: ¥3,700,000、Indirect Cost: ¥1,110,000)
Fiscal Year 2011: ¥5,590,000 (Direct Cost: ¥4,300,000、Indirect Cost: ¥1,290,000)
Fiscal Year 2010: ¥6,370,000 (Direct Cost: ¥4,900,000、Indirect Cost: ¥1,470,000)
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| Research Abstract |
The main purpose of this project is to make a new theoretical and computational development of the higher-order relativistic GUHF-CCSD-CI method for chemical reactions and chemical phenomena in the electronic excited states, for example, photochemical reactions and fine potential energy surface considering the spin-orbit interaction and the intersystem crossing. In the GUHF-CCSD-CI method, the GUHF orbitals are used as reference and the CCSD is used for the electronic ground state. We finished the computer code of the GUHF-CCSD-CI method, and we applied this code to calculations of the singlet and triplet excited states and checked the accuracy in comparison with the non-relativistic CCSD, SO-CASPT2. The GUHF-CCSD-CI is meaningfully more accurate than the other methods. The SO-CASPT2 is accurate in light elements but not in heavy elements. Further, we carried out some relativistic quantum-chemical calculations for compounds containing heavy-elements.
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