A correlated basis set for nonadiabatic energy calculations on diatomic molecules

Donald B. Kinghorn, Ludwik Adamowicz

Research output: Contribution to journalArticle

69 Scopus citations

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
JournalJournal of Chemical Physics
Volume110
Issue number15
DOIs
StatePublished - Apr 15 1999

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'A correlated basis set for nonadiabatic energy calculations on diatomic molecules'. Together they form a unique fingerprint.

  • Cite this