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Reduced-Scaling Coupled-Cluster Theory for Response Properties of Large Molecules

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Recent Progress in Coupled Cluster Methods

Part of the book series: Challenges and Advances in Computational Chemistry and Physics ((COCH,volume 11))

Abstract

The current state of locally correlated coupled cluster theory is reviewed, with an emphasis on recent developments applicable to response properties. The “correlation domain” selection schemes that have yielded great success for computations of ground-state energies are found to be inadequate for field-response properties, including polarizabilities, excitation energies, and transition probabilities. Alternative approaches for expanding the venerated Boughton—Pulay orbital domains are considered, including the use of the first-order orbital response via the coupled-perturbed Hartree—Fock equations. Applications of these selection schemes to frequency-dependent dipole-polarizabilities and optical rotation in chiral species demonstrate that local correlation methods have great promise for such properties for large molecules.

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Acknowledgment

This work was supported by a grant from the US National Science Foundation (CHE-0715185) and a subcontract from Oak Ridge National Laboratory by the Scientific Discovery through Advanced Computing (SciDAC) program of the US Department of Energy, the division of Basic Energy Science, Office of Science, under contract number DE-AC05-00OR22725.

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  1. Department of Chemistry, Virginia Tech, Blacksburg, VA, USA

    T. Daniel Crawford

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  1. ASCR Praha J. Heyrovsky Inst. Physical Chemistry, Praha 8, Czech Republic

    Petr Cársky

  2. Dept. Applied Mathematics, University of Waterloo Fac. Mathematics, Waterloo, Ontario, Canada

    Josef Paldus

  3. ASCR Praha J. Heyrovsky Inst. Physical Chemistry, Praha 8, Czech Republic

    Jirí Pittner

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Crawford, T.D. (2010). Reduced-Scaling Coupled-Cluster Theory for Response Properties of Large Molecules. In: Cársky, P., Paldus, J., Pittner, J. (eds) Recent Progress in Coupled Cluster Methods. Challenges and Advances in Computational Chemistry and Physics, vol 11. Springer, Dordrecht. https://doi.org/10.1007/978-90-481-2885-3_2

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