Comments on the use of London's field dependent orbitals
β Scribed by Esper Dalgaard
- Publisher
- Elsevier Science
- Year
- 1977
- Tongue
- English
- Weight
- 471 KB
- Volume
- 47
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
β¦ Synopsis
Some arguments are given here in favour of the use of field dependent orbitals in order to ensure exact euge invariance of calculated magnetic properties. The critisism recently raised in the literature by severai authors against using London's prescription for obtaining translations independent second order magnetic properties is discussed.
π SIMILAR VOLUMES
Curve crossing in a simple two-electron two-orbital model is considered. It is shown that the spin density wave (SDIi? solution has the correct crossing points and is closest to the exact solution of ali single determinants.
First ionization potentials and electron affinities have been calculated for the atoms hydrogen to neon using singk, double and triple pussian functions. The results help to explain why those. simple ab initio methods which imptoy minimal basis sets of single gaussian-type orbiti experience difficul