Gauge-dependent ket calculation of the magnetic properties of molecules. Part I. Method and application to H2, H2O and CO
Résumé
A gauge-invariant ket function theory of magnetic properties is presented. The perturbed state, which depends explicitly on the strength of the external fields, is determined variationally as a linear combination of Slater's determinants associated with a gauge transformation factor. This "mixed" procedure combines advantages of both the polynomial and the familiar SCF-CI methods; it is applied, with inclusion of electronic correlation, to H2, H2O and CO. © 1987.