Multi-configuration Hartree-Fock theory with non-orthogonal orbitals

✍ Scribed by V. Kvasnička; V. Laurinc

• Publisher: Elsevier Science
• Year: 1973
• Tongue: English
• Weight: 413 KB
• Volume: 18
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(73)80194-0

✦ Synopsis

X general version of the multi-configuration

Hartree--Fock method is elaborated. An N-electron wavefunction is approximated as a linear combination of configurations which are constructed from space orbit& which are divided into disjoint subsets, with elements of the same subset being kept orthonormal. The pseudo-eigenvalue problem is obtained and application of the method to the lowest *S state of Li is carried out.