Removal of dependencies from nearly complete basis sets. Calculations on the helium dimer

Tanja Van Mourik, Robert Jan Vos, Joop H. van Lenthe, Frans B. van Duijneveldt

Research output: Contribution to journalArticlepeer-review

13 Citations (Scopus)

Abstract

A method is devised for dealing with almost linearly dependent basis sets that contain large sets of bond functions. Using the largest of such basis sets, LARSAT, the second-order Moller-Plesset polarization dispersion energy of the helium dimer is calculated to be -17.08 K at R = 5.6 bohrs. MR-SDCI calculations, employing a set of 37 reference configurations, were performed for the helium dimer with several basis sets at 4.0 and 5.6 bohrs. Size-extensivity corrections were included to take into account the R dependency of the size-extensivity error in MR-SDCI calculations. The He-2 interaction energies computed with basis LARSAT are -10.92 K at 5.6 bohrs and 295.1 K at 4.0 bohrs. The 37-MR-SDCI calculations with basis LARSAT almost reproduce the He-2 full configuration interaction (CI) interaction energies computed with the same basis, at notably smaller cost. (C) 1997 John Wiley & Sons, Inc.

Original languageEnglish
Pages (from-to)805=815
Number of pages11
JournalInternational Journal of Quantum Chemistry
Volume63
Publication statusPublished - 15 Jun 1997

Keywords

  • CONFIGURATION-INTERACTION CALCULATIONS
  • CORRELATED MOLECULAR CALCULATIONS
  • GAUSSIAN-BASIS SETS
  • INTERACTION ENERGY
  • DISPERSION ENERGY
  • WAVE-FUNCTIONS
  • HE-2
  • ATOMS
  • CONVERGENCE
  • BENCHMARK

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