期刊
CHEMICAL PHYSICS LETTERS
卷 452, 期 4-6, 页码 326-332出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2007.12.070
关键词
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We present an orbital-invariant explicitly-correlated coupled-cluster method where we determine the contribution from the geminal pair functions by the known first-order electron coalescence conditions. This method is free from geminal basis set superposition errors and yields quintuple-zeta quality correlation energies using triple-zeta orbital basis sets. (c) 2008 Elsevier B.V. All rights reserved.
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