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Issue 21, 2002
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Calculation of first-order one-electron properties using the coupled-cluster approximate triples model CC3

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Abstract

The calculation of first-order one-electron molecular properties is discussed for the iterative approximate coupled-cluster triples model CC3. The implementation which has the computational scaling N7 uses an explicitly spin coupled excitation space. Sample calculations are presented for the quadrupole moments of ethylene where the largest calculation uses an aug-cc-pVQZ basis which contains 344 basis functions.

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Publication details

The article was received on 27 Jun 2002, accepted on 16 Aug 2002 and first published on 23 Sep 2002


Article type: Paper
DOI: 10.1039/B206207K
Phys. Chem. Chem. Phys., 2002,4, 5221-5226

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    Calculation of first-order one-electron properties using the coupled-cluster approximate triples model CC3

    K. Hald and P. Jørgensen, Phys. Chem. Chem. Phys., 2002, 4, 5221
    DOI: 10.1039/B206207K

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