MISC

2003年10月

Maximum radius of convergence perturbation theory: test calculations on Be, Ne, H(2) and HF

THEORETICAL CHEMISTRY ACCOUNTS
  • K Yokoyama
  • ,
  • H Nakano
  • ,
  • K Hirao
  • ,
  • JP Finley

110
3
開始ページ
185
終了ページ
189
記述言語
英語
掲載種別
DOI
10.1007/s00214-003-0473-z
出版者・発行元
SPRINGER

Maximum radius of convergence (MAXR(c)) 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 H(2) and HE 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. MAXR(c) perturbation theory consistently performs well. The Epstein-Nesbet and Moller-Plesset perturbative expansions frequently diverge or exhibit slow convergence compared to the expansions obtained from MAXR(c).

リンク情報
DOI
https://doi.org/10.1007/s00214-003-0473-z
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000186604300011&DestApp=WOS_CPL
ID情報
  • DOI : 10.1007/s00214-003-0473-z
  • ISSN : 1432-881X
  • Web of Science ID : WOS:000186604300011

エクスポート
BibTeX RIS