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Inside Cover, Volume 114, Issue 9
Publication year - 2014
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24672
Subject(s) - coupled cluster , rydberg formula , cover (algebra) , computer science , valence (chemistry) , citation , correctness , physics , library science , algorithm , molecule , quantum mechanics , ionization , engineering , mechanical engineering , ion
The self‐energy shifting for the second‐order response matrix in combination with the use of a damping parameter is efficiently implemented for calculations of medium‐sized molecular systems, including glycine and naphthalene. The approach provides coupled‐cluster with singles and doubles (CCSD)‐like accuracy at a more affordable computational expense. On page 577(DOI: 10.1002/qua.24625 ), Masaaki Saitow, Tomonori Ida, and Yuji Mochizuki present results for several small‐ to medium‐sized molecules, followed by promising agreements that are confirmed for both Rydberg and valence excitations.