[A02-2pm] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

[A02-2pm-02] Automatic fragmentation in the divide and conquer quantum chemical calculations with the energy error estimation

^○Toshikazu Fujimori¹, Masato Kobayashi^2,3,4, Tetsuya Taketsugu^2,3,4 (1. Graduate School of Chemical Sciences and Engineering, Hokkaido University, 2. Faculty of Science, Hokkaido University, 3. WPI-ICReDD, Hokkaido University, 4. ESICB, Kyoto University)

[Lang.] English

Keywords:Linear-scaling calculation, Fragment-based electronic structure calculation, Energy-based error estimation