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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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Article information


Submitted
27 Jun 2002
Accepted
16 Aug 2002
First published
23 Sep 2002

Phys. Chem. Chem. Phys., 2002,4, 5221-5226
Article type
Paper

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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