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

Junji Seino, Hiromi Nakai*

*この研究の対応する著者

研究成果: Article査読

6 被引用数 (Scopus)

抄録

Energy fitting schemes based on informatics techniques using hierarchical basis sets with small cardinal numbers were numerically investigated to estimate correlation energies at the complete basis set limits. Numerical validations confirmed that the conventional two-point extrapolation models can be unified into a simple formula with optimal parameters obtained by the same test sets. The extrapolation model was extended to two-point fitting models by a relaxation of the relationship between the extrapolation coefficients or a change of the fitting formula. Furthermore, n-scheme fitting models were developed by the combinations of results calculated at several theory levels and basis sets to compensate for the deficiencies in the fitting model at one level of theory. Systematic assessments on the Gaussian-3X and Gaussian-2 sets revealed that the fitting models drastically reduced errors with equal or smaller computational effort.

本文言語English
ページ(範囲)2304-2315
ページ数12
ジャーナルJournal of Computational Chemistry
DOI
出版ステータスPublished - 2016 9 30

ASJC Scopus subject areas

  • 化学 (全般)
  • 計算数学

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