Analytical gradients for Singer's multicenter n-electron explicitly correlated Gaussians

Mauricio Cafiero, Ludwik Adamowicz

Research output: Contribution to journalArticlepeer-review

11 Scopus citations

Abstract

Analytical gradients for Singer's basis of n-electron multicenter explicitly correlated Gaussian functions are derived and implemented to variationally optimize the energy and wave function of molecular systems within the Born-Oppenheimer approximation. Wave functions are optimized with respect to (1/2n(n + 1) + 3n) nonlinear variational parameters and one linear coefficient per term in the basis set. Preliminary results for the ground states of H3+ and H3 suggest that the method can be more flexible and can achieve lower energies than previously reported calculations.

Original languageEnglish (US)
Pages (from-to)151-159
Number of pages9
JournalInternational Journal of Quantum Chemistry
Volume82
Issue number4
DOIs
StatePublished - Apr 15 2001

Keywords

  • Analytic gradients
  • Correlated Gaussians
  • Matrix calculus
  • Nonlinear optimization
  • Variational energy

ASJC Scopus subject areas

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

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