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제123회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Assessment of the MR-SF-TDDFT for conical intersections

2019년 2월 14일 14시 40분 38초
PHYS.P-201 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
4월 19일 (금요일) 11:00~12:30
Physical Chemistry
저자 및
Cheol Ho Choi*, Svetlana Shostak
Department of Chemistry, Kyungpook National University, Korea
The conical intersections (CIs) are established to be very important points on the potential energy surface (PES). According to its definition, CI corresponds to a set of molecular geometries where PESs of two electronic states are degenerate. They play an important role in the field of photochemistry serving as a source of non-adiabatic transitions between two PESs. Recently developed in our group, mixed-reference spin-flip time-dependent density functional theory (MR-SF-TDDFT) has been tested for its ability to precisely describe CI structures in series of organic molecules. For these calculations, BHHLYP DFT hybrid functional has been employed along with 6-31+G* basis set. The results obtained here have been compared with those from previous calculations, i.e., ab initio multireference configuration interaction with single and double excitations (MRCISD), state-interaction state-averaged restricted ensemble-referenced Kohn-Sham method (SSR), and spin-flip time-dependent density functional theory (SF-TDDFT). As shown, the new method is able to describe CI geometries precisely. Root-mean-square deviation values between MR-SF-TDDFT and other methods do not exceed 0.21 Å. The analysis of branching plane vectors has been carried out for all the molecules with the aim to confirm the correct dimensionality of CI seam. Our results support the use of MR-SF-TDDFT for the accurate CI description.