[[B]A503-1vn] 09. Coordination Chemistry, Organometallic Chemistry

4:45 PM - 4:55 PM JST(7:45 AM - 7:55 AM UTC)Japanese

[[B]A503-1vn-06] Examination of functional set of DFT method suitable for calculation of magnetic anisotropy of single molecule magnets

○Ren Inoue¹, Kaito Taka¹, Yasutaka Kitagawa^1,2,3,4,5, Ryohei Kishi^1,2,3,4, Kohei Tada¹ (1. Graduate School of Engineering Science, Osaka University, 2. QIQB, Osaka University , 3. RCSEC, Osaka University, 4. ICS-OTRI, Osaka University, 5. OTRI-Spin, Osaka University)

Keywords:

single-molecule magnets (SMMs),functional dependency,quantum chemical calculation,density functional theory (DFT) method,magnetic anisotropy