Unbiased auxiliary basis sets for accurate two-electron integral approximations

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Abstract

We propose Cholesky decomposition (CD) of the atomic two-electron integral matrix as a robust and general technique for generating auxiliary basis sets for the density fitting approximation. The atomic CD (aCD) auxiliary basis set is calculated on the fly and is not biased toward a particular quantum chemical method. Moreover, the accuracy of the aCD basis set can be controlled with a single parameter. (c) 2007 American Institute of Physics.

Detaljer

Författare
  • Francesco Aquilante
  • Roland Lindh
  • Thomas Pedersen
Enheter & grupper
Forskningsområden

Ämnesklassifikation (UKÄ) – OBLIGATORISK

  • Teoretisk kemi
Originalspråkengelska
TidskriftJournal of Chemical Physics
Volym127
Utgivningsnummer11
StatusPublished - 2007
PublikationskategoriForskning
Peer review utfördJa