Simultaneous optimization of molecular geometry and the wave function in a basis of Singer's n-electron explicitly correlated Gaussians

Mauricio Cafiero, Ludwik Adamowicz

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

Analytical gradients of the Born-Oppenheimer variational energy of a molecular system with respect to nuclear coordinates are derived and implemented to optimize the molecular geometry in a basis of Singer's explicitly correlated Gaussian functions. The 3N-6 geometry variables are optimized simultaneously with the linear and non-linear variational parameters of the wave function. The method can be used for global minimization, transition structure prediction, and following reaction paths in problems that require very accurate wave functions. Test results on hydrogen clusters with two and three atoms are presented as an illustration of the method.

Original languageEnglish (US)
Pages (from-to)404-408
Number of pages5
JournalChemical Physics Letters
Volume335
Issue number5-6
DOIs
StatePublished - Mar 2 2001

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Wave functions
wave functions
optimization
Geometry
Electrons
geometry
Hydrogen
electrons
Atoms
gradients
hydrogen
predictions
atoms
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

Simultaneous optimization of molecular geometry and the wave function in a basis of Singer's n-electron explicitly correlated Gaussians. / Cafiero, Mauricio; Adamowicz, Ludwik.

In: Chemical Physics Letters, Vol. 335, No. 5-6, 02.03.2001, p. 404-408.

Research output: Contribution to journalArticle

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