Convergence of variational calculations of the ground-state energy of HF dimer

Yuri Volobuev, William C. Necoechea, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

Abstract

We report large-scale quantum mechanical calculations for the ground-state energy E0 of the HF dimer on the SQSBDE potential energy surface of Quack and Suhm to compare with the recent calculations of Mladenovic and Lewerenz, who recently reported significantly lower energies than all previously published results. We confirm their results within 0.01cm-1 with bases of 21824-29541 functions built on asymptotic HF monomer vibrational eigenfunctions.

Original languageEnglish (US)
Pages (from-to)471-474
Number of pages4
JournalChemical Physics Letters
Volume330
Issue number3-4
DOIs
StatePublished - Nov 10 2000

Bibliographical note

Funding Information:
This work was supported in part by the National Science Foundation.

Copyright:
Copyright 2018 Elsevier B.V., All rights reserved.

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