Database-assisted local unitary transformation method for two-electron integrals in two-component relativistic calculations

Chinami Takashima, Junji Seino, Hiromi Nakai

Research output: Contribution to journalArticlepeer-review

Abstract

This letter presents an efficient algorithm for local unitary transformation based on the spin-free infinite-order two-component relativistic method for the two-electron interaction, which is assisted by one-center relativistic two-electron integral (TEI) database. The database stores a set of TEIs, one for each element–basis set combination. The algorithm is numerically assessed for hydrogen halide chains, (HX)n (X = Cl and At), Aun, Ir(ppy)3, Pt3(C7H7)2(HCN)3, and PtCl2(NH3)2. The computational cost (time and memory size) at the Hartree–Fock level is lower than that of the conventional method, especially for small and medium-sized molecules.

Original languageEnglish
Article number138691
JournalChemical Physics Letters
Volume777
DOIs
Publication statusPublished - 2021 Aug 16

Keywords

  • Infinite-order two-component method
  • Local unitary transformation
  • Two-electron interaction

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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