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Four‐ and 8‐reference state‐specific Brillouin–Wigner coupled‐cluster method: Study of the singlet oxygen
Author(s) -
Pittner Jiří,
Čársky Petr,
Hubač Ivan
Publication year - 2002
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10325
Subject(s) - coupled cluster , chemistry , brillouin zone , a priori and a posteriori , atomic physics , cluster (spacecraft) , open shell , singlet state , molecule , quantum mechanics , computational chemistry , molecular physics , physics , excited state , computer science , philosophy , epistemology , programming language
We developed and implemented the state‐specific Brillouin–Wigner coupled‐cluster theory restricted to single and double excitations (BWCCSD) method for a general number of closed‐ and open‐shell reference configurations. The method (together with the previously suggested a posteriori size‐extensivity correction) is applied to the calculation of oxygen molecule in the X 3 Σ − g , a 1 Δ g , and b 1 Σ + gstates, and results of this multireference treatment are compared with those obtained by the DIP STEOMCCSD and multireference (MR)‐CISD methods and with experimental spectroscopic data. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002