Unlinked cluster effects in limited CI calculations of molecular properties

✍ Scribed by Geerd H.F. Diercksen; Wolfgang P. Kramer; Andrzej J. Sadlej

• Publisher: Elsevier Science
• Year: 1981
• Tongue: English
• Weight: 427 KB
• Volume: 82
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(81)85119-6

✦ Synopsis

The unlinked cluster effects in limited CI calculations of drpole moments and polarizabflitres are estimated by using the appro%.natecorrections due to Davidson and Siegbabn. The results obtained for FH, HaO, NHa, and CHJ indicate that the limited CI results for molecular electric properties need to be corrected for the erratic treatment of unlinked clusters.