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Caricato M, Trucks GW, Frisch MJ. Projected Coupled Cluster Amplitudes from a Different Basis Set As Initial Guess. J Chem Theory Comput. 2011;7(4):909-14doi: 10.1021/ct100636a.
Caricato, M., Trucks, G. W., & Frisch, M. J. (2011). Projected Coupled Cluster Amplitudes from a Different Basis Set As Initial Guess. Journal of chemical theory and computation, 7(4), 909-14. https://doi.org/10.1021/ct100636a
Caricato, Marco, et al. "Projected Coupled Cluster Amplitudes from a Different Basis Set As Initial Guess." Journal of chemical theory and computation vol. 7,4 (2011): 909-14. doi: https://doi.org/10.1021/ct100636a
Caricato M, Trucks GW, Frisch MJ. Projected Coupled Cluster Amplitudes from a Different Basis Set As Initial Guess. J Chem Theory Comput. 2011 Apr 12;7(4):909-14. doi: 10.1021/ct100636a. Epub 2011 Feb 28. PMID: 26606341.
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J Chem Theory Comput. 2011 Apr 12;7(4):909-14. doi: 10.1021/ct100636a. Epub 2011 Feb 28.

Projected Coupled Cluster Amplitudes from a Different Basis Set As Initial Guess.

Journal of chemical theory and computation

Marco Caricato, Gary W Trucks, Michael J Frisch

Affiliations

  1. Gaussian, Inc., 340 Quinnipiac St. Bldg. 40, Wallingford, Connecticut 06492, United States.

PMID: 26606341 DOI: 10.1021/ct100636a

Abstract

Many model chemistry schemes require a sequence of high level calculations, often at the coupled cluster (CC) level, with increasingly larger basis sets. The CC equations are solved iteratively, and the rate of convergence strongly depends on the quality of the initial guess. Here, we propose a strategy to define a better guess from a previous CC calculation with a different basis set by employing the concept of corresponding orbitals. (1, 2) Only the part of the converged amplitudes from the previous calculation that has a large correspondence to the space spanned by the new basis set is projected and used as a new starting point. The computational time for the projection is negligible and significantly reduces the number of cycles necessary for convergence in comparison to the standard guess based on the first order wave function. Numerical results are presented for ground and excited state calculations with the CC singles and doubles (CCSD) and the equation of motion CCSD (EOM-CCSD) methods with the restricted and unrestricted Hartree-Fock (HF) reference functions. However, this approach is more general and can be applied to any truncation of the cluster expansion and reference function.

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