van der Waals interaction potentials: Many-body basis set superposition effects

✍ Scribed by Bryan H. Wells; Stephen Wilson

• Publisher: Elsevier Science
• Year: 1983
• Tongue: English
• Weight: 597 KB
• Volume: 101
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(83)87508-3

✦ Synopsis

Basis set superposition effects in ab initio calculations of the many-body contribution to van der Waals interaction potentials are discussed. using generalizations of the function counterpoise correction of Boys and Bernardi. Prototype calculations using self-consistent-field theory are presented for the helium atom, the helium dimer and the helium trimer.