Art

J-GLOBAL ID：201702236558824393   Reference number：17A0049014

Explicitly correlated frequency-independent second-order green’s function for accurate ionization energies

正確なイオン化エネルギーに対する明らかに相関をもつ,周波数に独立な二次Green関数

Author (3)： Ohnishi Yu-ya (Graduate School of System Informatics, Kobe University, Nada-Ku, Kobe, 657-8501, Japan) ,  Ten-no Seiichiro (Graduate School of System Informatics, Kobe University, Nada-Ku, Kobe, 657-8501, Japan. [e-mail]) ,  Ten-no Seiichiro (Graduate School of Science, Technology, and Innovation, Kobe University, Nada-Ku, Kobe, 657-8501, Japan. [e-mail])
Material： Journal of Computational Chemistry  (J Comput Chem)
Volume： 37  Issue： 27  Page： 2447-2453  Publication year： Oct. 15, 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： *ionization potential ,  *Green function ,  *polynuclear aromatic hydrocarbon ,  *correlation ,  *oligomer ,  *polythiophene ,  macrocyclic compound ,  nitrogen heterocyclic compound ,  bridged compound
Semi thesaurus term： ionization energy ,  oligothiophene ,  polycyclic aromatic hydrocarbon

Author keywords (3)： Green’s function ,  F12 theory ,  ionization energies

JST classification (2)： Properties of molecules in general  (BH05031D) ,  Electronic structure of molecules  (BH05010Q)

Substance index (1)： Porphyrin

Terms in the title (3)： イオン化エネルギー ,  相関 ,  Green関数