Derivative of electron repulsion integral using accompanying coordinate expansion and transferred recurrence relation method for long contraction and high angular momentum

Masao Hayami, Junji Seino, Hiromi Nakai

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

In this study, an early-working algorithm is designed to evaluate derivatives of electron repulsion integrals (DERIs) for heavy-element systems. The algorithm is constructed to extend the accompanying coordinate expansion and transferred recurrence relation (ACE-TRR) method, which was developed for rapid evaluation of electron repulsion integrals (ERIs) in our previous article (M. Hayami, J. Seino, and H. Nakai, J. Chem. Phys. 2015, 142, 204110). The algorithm was formulated using the Gaussian derivative rule to decompose a DERI of two ERIs with the same sets of exponents, different sets of contraction coefficients, and different angular momenta. The algorithms designed for segmented and general contraction basis sets are presented as well. Numerical assessments of the central processing unit time of gradients for molecules were conducted to demonstrate the high efficiency of the ACE-TRR method for systems containing heavy elements. These heavy elements may include a metal complex and metal clusters, whose basis sets contain functions with long contractions and high angular momenta.

Original languageEnglish
JournalInternational Journal of Quantum Chemistry
DOIs
Publication statusAccepted/In press - 2018 Jan 1

Fingerprint

Angular momentum
contraction
heavy elements
angular momentum
Derivatives
expansion
Electrons
electrons
Coordination Complexes
metal clusters
Program processors
central processing units
Metals
exponents
gradients
Molecules
evaluation
coefficients
metals
molecules

Keywords

  • Accompanying coordinate expansion and transferred recurrence relation
  • Derivative of electron repulsion integral
  • General contraction
  • High angular momentum
  • Long contraction

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

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