大規模非経験的分子軌道計算は化学的精度を満足するか? 高島,一 北村,一泰 田辺,和俊 長嶋,雲兵 日本応用数理学会 日本応用数理学会論文誌 09172246 8 1 135 151 1998-03-15 1998-03-15 Does a Large Scale ab initio Hartree-Fock Calculation Give Chemical Accuracy? Takashima,Hajime Kitamura,Kunihiro Tanabe,Kazutoshi Nagashima,Umpei The Japan Society for Industrial and Applied Mathematics Transactions of the Japan Society for Industrial and Applied Mathematics In a large molecule like a protein, a numerical error of a total energy value in the Hartree-Fock calculation may exceed the required absolute chemical accuracy, 0.01kcal/mol. We estimated numerical errors in a Fock matrix generation and diagonalization. In the present Fock matrix construction algorithm, an estimated numerical error of a total energy value is larger than the required chemical accuracy when a basis set size is more than several thousands. The numerical error can be decrease to less than the required chemical accuracy by the contrived algorithm that Fock matrix elements are generated by a partial summation technique. 高島,一 Takashima,Hajime 大正製薬創薬研 Taisho Pharmaceutical Co. Ltd. 北村,一泰 Kitamura,Kunihiro 大正製薬創薬研 Taisho Pharmaceutical Co. Ltd. 田辺,和俊 Tanabe,Kazutoshi 物質工学工業技術研究所 National Institute of Materials and Chemical Reactions 長嶋,雲兵 Nagashima,Umpei お茶の水女子大学理学部 Ochanomizu University