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Cover Image, Volume 37, Issue 27
Publication year - 2016
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24490
Subject(s) - cover (algebra) , computer science , citation , order (exchange) , image (mathematics) , ionization , limit (mathematics) , set (abstract data type) , function (biology) , volume (thermodynamics) , physics , information retrieval , combinatorics , mathematics , library science , quantum mechanics , artificial intelligence , mathematical analysis , mechanical engineering , ion , finance , evolutionary biology , engineering , economics , biology , programming language
The second‐order Green's function (GF2) self‐energy suffers from slow convergence of orbital expansions, albeit the method is capable of providing quantitatively accurate ionization energies (IEs) near the complete basis set limit. This feature is significantly mitigated by introducing F12 terms of explicitly correlated electronic structure theory. On page 2447 (DOI: 10.1002/jcc.24468 ), Yu‐ya Ohnishi and Seiichiro Ten‐no developed the explicitly correlated GF2 (GF2‐F12) and successfully applied it to the calculations of IEs for polycyclic aromatic hydrocarbons, oligothiophene, and porphyrins.