Art

J-GLOBAL ID：201702277165769975   Reference number：17A0045889

Informatics-Based Energy Fitting Scheme for Correlation Energy at Complete Basis Set Limit

完全基底関数系極限における相関エネルギーに対する情報学ベースのエネルギーフィッティングスキーム

Author (5)： Seino Junji (Research Institute for Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-Ku, Tokyo, 169-8555, Japan) ,  Nakai Hiromi (Research Institute for Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-Ku, Tokyo, 169-8555, Japan) ,  Nakai Hiromi (Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-Ku, Tokyo, 169-8555, Japan) ,  Nakai Hiromi (CREST, Japan Science and Technology Agency, 7 Gobancho, Chiyoda-Ku, Tokyo, 102-0076, Japan) ,  Nakai Hiromi (Kyotodaigaku-Katsura, ESICB, Kyoto University, Nishigyoku, Kyoto, 615-8520, Japan)
Material： Journal of Computational Chemistry  (J Comput Chem)
Volume： 37  Issue： 25  Page： 2304-2315  Publication year： Sep. 30, 2016 
JST Material Number： C0111B  ISSN： 0192-8651  CODEN： JCCHDD  Document type： Article
Article type： 原著論文  Country of issue： United States (USA)  Language： ENGLISH (EN)

Thesaurus term： *basis set ,  *electron correlation ,  *correlation energy ,  *approximation method ,  number (mathematics) ,  extrapolation method ,  energy ,  MP2 method ,  CCSD method ,  base ,  many body system ,  *fitting (approximation)
Semi thesaurus term： *fitting (approximation)

Author keywords (5)： correlation energy ,  hierarchical basis set ,  extrapolation model ,  composite model ,  energy fitting scheme

JST classification (2)： Electronic structure of molecules  (BH05010Q) ,  Physical chemistry in general  (CB01010X)

Terms in the title (4)： 基底関数系 ,  極限 ,  相関エネルギー ,  情報学