A correlated basis set for nonadiabatic energy calculations on diatomic molecules

Donald B. Kinghorn, Ludwik Adamowicz

Research output: Contribution to journalArticle

68 Citations (Scopus)

Abstract

A new explicitly correlated basis set suitable for nonadiabatic energy calculation on small diatomic molecules is presented. The basis functions consist of correlated Gaussians multiplied by powers of the internuclear distance, N-body formulas for Hamiltonian matrix elements and energy gradient components are derived and presented along with a discussion of the nonadiabatic Hamiltonian and symmetry considerations. A sample calculation is presented for the ground state energy of the benchmark system H^ in which rapid convergence to near exact results was observed.

Original languageEnglish (US)
Pages (from-to)7166-7175
Number of pages10
JournalThe Journal of Chemical Physics
Volume110
Issue number15
StatePublished - Apr 15 1999

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Hamiltonians
diatomic molecules
Molecules
Ground state
energy
gradients
ground state
symmetry

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

A correlated basis set for nonadiabatic energy calculations on diatomic molecules. / Kinghorn, Donald B.; Adamowicz, Ludwik.

In: The Journal of Chemical Physics, Vol. 110, No. 15, 15.04.1999, p. 7166-7175.

Research output: Contribution to journalArticle

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