A variational approach to relativistic effects in LCAO calculations

✍ Scribed by J. Almlöf; K. Fægri Jr.; H.H. Grelland

• Book ID: 103025611
• Publisher: Elsevier Science
• Year: 1985
• Tongue: English
• Weight: 431 KB
• Volume: 114
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(85)85054-5

✦ Synopsis

We suggest a simple procedure which nukes it posslblc to include relatititlc effects npproximately in variational LCAO calculations. The scheme uses a free-particle projection, and is readily apphcabIe to polyatomic systems Pilot cdlculatlons on one-electron atoms are presented, and compared with exact Duac solutionr