Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies

Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

Abstract

The accuracy of auxiliary basis sets derived from Cholesky decomposition of two-electron integrals is assessed for excitation energies calculated at the state-average complete active space self-consistent field (CASSCF) and multiconfigurational second order perturbation theory (CASPT2) levels of theory using segmented as well as generally contracted atomic orbital basis sets. Based on 196 valence excitations in 26 organic molecules and 72 Rydberg excitations in 3 organic molecules, the results show that Cholesky auxiliary basis sets can be used without compromising the accuracy of the multiconfigurational methods. Specifically, with a decomposition threshold of 10(-4) au, the mean error due to the Cholesky auxiliary basis set is 0.001 eV, or smaller, decreasing with increasing atomic orbital basis set quality.

Detaljer

Författare
  • Jonas Boström
  • Mickael Delcey
  • Francesco Aquilante
  • Luis Serrano-Andres
  • Thomas Bondo Pedersen
  • Roland Lindh
Enheter & grupper
Forskningsområden

Ämnesklassifikation (UKÄ) – OBLIGATORISK

  • Teoretisk kemi
Originalspråkengelska
Sidor (från-till)747-754
TidskriftJournal of Chemical Theory and Computation
Volym6
Utgivningsnummer3
StatusPublished - 2010
PublikationskategoriForskning
Peer review utfördJa