Towards Numerical Solutions of the Schrödinger Equation for Diatomic Molecules

Ludwik Adamowicz, Rodney J. Bartlett, Edward A. McCullough

Research output: Contribution to journalArticlepeer-review

26 Scopus citations


Many-body perturbation and coupled-cluster methods using numerical Hartree-Fock and correlating orbitals are applied to diatomic molecules for the first time. For LiH, the correlation energy is within 0.001 a.u. of the nonrelativistic correlation energy limit, which provides an energy of -8.069 a.u. compared to the exact result of -8.070. These results suggest that highly accurate results for diatomic molecules may be obtained by the proposed approach.

Original languageEnglish (US)
Pages (from-to)426-429
Number of pages4
JournalPhysical review letters
Issue number5
StatePublished - Jan 1 1985
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)


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