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

Chinami Takashima, Junji Seino, Hiromi Nakai

研究成果: Article査読

抄録

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.

本文言語English
論文番号138691
ジャーナルChemical Physics Letters
777
DOI
出版ステータスPublished - 2021 8 16

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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