A note on virtual orbitals

✍ Scribed by Sten Lunell

• Publisher: Elsevier Science
• Year: 1972
• Tongue: English
• Weight: 304 KB
• Volume: 15
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(72)87007-6

✦ Synopsis

A modified Fock operator, having "virtual" eigenvalues and eigenvtctors closely resemblinp one-electron excitations, is derived from a variational method for excited states. A numerical illustration on the tie atom is given.

The question of the s*called virtual orbit& in the Hartree-Fock method has recently been discussed by several authors [l-4]. One of the basic points of these papers is that the ordinary Fock operator F, N F = 11, + 2 9W--~~~)/q~ 'q, Cl?