Maximum radius of convergence perturbation theory: Test calculations on Be, Ne, H2 and HF

Kotaro Yokoyama, Haruyuki Nakano, Kimihiko Hirao, James P. Finley

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Maximum radius of convergence (MAXRc) perturbation theory [(2000) Journal of Chemical Physics 112:6997] is tested on the beryllium and neon atoms using calculations that are truncated in high orders. Calculations are also performed on the ground-state potential-energy curves of H2 and HF. The neon atom calculations use the 3-21G basis set with added diffuse s and p functions. All other calculations use the STO-3G minimum basis set. MAXRc perturbation theory consistently performs well. The Epstein-Nesbet and Møller-Plesset perturbative expansions frequently diverge or exhibit slow convergence compared to the expansions obtained from MAXRc.

Original languageEnglish
Pages (from-to)185-189
Number of pages5
JournalTheoretical Chemistry Accounts
Volume110
Issue number3
DOIs
Publication statusPublished - Oct 1 2003

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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