Formulation and implementation of a relativistic unrestricted coupled-cluster method including noniterative connected triples
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- Lucas Visscher
- Laboratory of Chemical Physics and Material Science Center, University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands
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- Timothy J. Lee
- NASA Ames Research Center, MS 230-3, Moffett Field, California 94035-1000
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- Kenneth G. Dyall
- Thermosciences Institute, NASA Ames Research Center, Moffett Field, California 94035-1000
抄録
<jats:p>The formalism for a relativistic open-shell CCSD(T) method is presented and implemented in a computer program, RELCCSD. The code can be used for calculations with 2- or 4-component relativistic reference wave functions and allows a full inclusion of the spin–orbit coupling. The code is interfaced to the MOLFDIR program system. We illustrate its use with ab initio calculations of the fine structure splittings of Cl, FO, ClO, O+2, and O−2. The triples correction is found to make a large contribution to the Cl atom splitting, which is within 23 cm−1, of the experimental value. The molecular results are within 4 cm−1 of the experimental values where these are available. The value for FO is predicted to be −195±4 cm−1, in good agreement with experiment.</jats:p>
収録刊行物
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- The Journal of Chemical Physics
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The Journal of Chemical Physics 105 (19), 8769-8776, 1996-11-15
AIP Publishing
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詳細情報 詳細情報について
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- CRID
- 1362262943654794368
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- DOI
- 10.1063/1.472655
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- ISSN
- 10897690
- 00219606
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- データソース種別
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- Crossref