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Related Experiment Videos

Coupled-cluster theory based upon the fragment molecular-orbital method.

Dmitri G Fedorov1, Kazuo Kitaura

  • 1National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Umezono, Tsukuba, Ibaraki, Japan 305-6568. d.g.fedorov@aist.go.jp

The Journal of Chemical Physics
|October 15, 2005
PubMed
Summary

The fragment molecular-orbital coupled-cluster (FMO-CC) method accurately calculates large molecular systems. This computational chemistry approach achieves near-linear scaling for efficient, large-scale electronic structure calculations.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Coupled-cluster (CC) theory provides high accuracy for electronic structure but is computationally expensive for large systems.
  • Fragment molecular-orbital (FMO) methods offer a way to reduce computational cost by dividing systems into smaller fragments.

Purpose of the Study:

  • To develop and validate a fragment molecular-orbital coupled-cluster (FMO-CC) method.
  • To assess the accuracy and computational efficiency of FMO-CC for large molecular systems, including water clusters and glycine oligomers.
  • To investigate the impact of basis set size and three-body effects on FMO-CC calculations.

Main Methods:

  • Combined the fragment molecular-orbital (FMO) method with single-reference coupled-cluster (CC) theory, creating the FMO-CC method.

Related Experiment Videos

  • Applied FMO-CC at CCSD and CCSD(T) levels of theory using cc-pVnZ basis sets (n=D,T,Q).
  • Developed and validated two- and three-body approximations based on interfragment distances.
  • Parallelized the FMO-CC method for efficient computation on clusters.

    • Main Results:

    • Achieved accurate correlation energy recovery with errors in the millihartree (two-body) and sub-millihartree (three-body) ranges.
    • Successfully performed large-scale calculations, including (H2O)32 with cc-pVQZ and (GLY)32 with cc-VDZ basis sets.
    • Demonstrated nearly linear computational scaling for the two-body FMO-CC method.
    • Showcased efficient timings, e.g., CCSD(T) calculation of (H2O)32 with cc-pVDZ in 13 minutes on an eight-node cluster.

    Conclusions:

    • The FMO-CC method is a highly accurate and computationally efficient approach for studying large molecular systems.
    • The developed method enables large-scale coupled-cluster calculations previously intractable.
    • The nearly linear scaling and parallelization make FMO-CC suitable for modern high-performance computing.