Journal
CHEMICAL PHYSICS LETTERS
Volume 400, Issue 1-3, Pages 104-111Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2004.10.083
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We have extended the local coupled cluster approach of Pulay and Saebo, which has seen great success in the computation of ground-state energies, to molecular response properties such as dipole polarizabilities. This scheme uses an atom-based coupled-perturbed Hartree-Fock breakdown of the desired property to expand the usual ground-state orbital domains. Benchmark tests of the static polarizabilities of helium chains, linear alkanes, and non-saturated systems up to N-acetylglycine indicate that the method can reproduce untruncated coupled cluster properties to within 1% given appropriately chosen cutoffs, even without including orbital relaxation in the method. The method requires increased computational demands, but crossover points between non-local and local approaches are still well within reach of production-level implementations. (C) 2004 Elsevier B.V. All rights reserved.
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