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

2 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
Externally publishedYes

Fingerprint

Neon
perturbation theory
Beryllium
radii
Physics
neon
Atoms
expansion
beryllium
Potential energy
Ground state
atoms
potential energy
physics
ground state
curves

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

Cite this

Maximum radius of convergence perturbation theory : Test calculations on Be, Ne, H2 and HF. / Yokoyama, Kotaro; Nakano, Haruyuki; Hirao, Kimihiko; Finley, James P.

In: Theoretical Chemistry Accounts, Vol. 110, No. 3, 01.10.2003, p. 185-189.

Research output: Contribution to journalArticle

Yokoyama, Kotaro ; Nakano, Haruyuki ; Hirao, Kimihiko ; Finley, James P. / Maximum radius of convergence perturbation theory : Test calculations on Be, Ne, H2 and HF. In: Theoretical Chemistry Accounts. 2003 ; Vol. 110, No. 3. pp. 185-189.
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