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Informatics-Based Energy Fitting Scheme for Correlation Energy at Complete Basis Set Limit.

Junji Seino1, Hiromi Nakai1,2,3,4

  • 1Research Institute for Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-Ku, Tokyo, 169-8555, Japan.

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|July 26, 2016
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New informatics-based energy fitting schemes accurately estimate correlation energies at complete basis set limits. These optimized models reduce errors and computational effort, enhancing quantum chemistry calculations.

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composite modelcorrelation energyenergy fitting schemeextrapolation modelhierarchical basis set

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Informatics techniques

Background:

  • Estimating correlation energies at the complete basis set (CBS) limit is crucial for accurate quantum chemical calculations.
  • Traditional extrapolation methods can be computationally expensive and may lack generalizability.

Purpose of the Study:

  • To develop and investigate novel energy fitting schemes using informatics techniques for CBS correlation energy estimation.
  • To unify and optimize conventional two-point extrapolation models.
  • To introduce advanced n-scheme fitting models to improve accuracy and efficiency.

Main Methods:

  • Numerical investigation of energy fitting schemes with hierarchical basis sets and small cardinal numbers.
  • Validation of unified two-point extrapolation formulas with optimal parameters.
  • Development of extended two-point fitting models and n-scheme fitting models.
  • Systematic assessments using Gaussian-3X and Gaussian-2 computational chemistry datasets.

Main Results:

  • Conventional two-point extrapolation models were unified into a single formula with optimized parameters.
  • Extended two-point and n-scheme fitting models were developed, showing improved performance.
  • The developed fitting models significantly reduced errors in correlation energy calculations.
  • These models achieved comparable or better accuracy with reduced computational cost.

Conclusions:

  • Informatics-based energy fitting schemes offer a more efficient and accurate approach to CBS correlation energy determination.
  • The unified and extended models provide robust tools for computational chemists.
  • These advancements can lead to more reliable and cost-effective quantum chemical predictions.