Journal or Book Title
Journal of Chemical Physics
Analytic calculation of the hyperfine coupling tensors for multi-configurational quasi-degenerate perturbation theory is developed based on the Lagrange multiplier formalism. Calculation of Lagrange multipliers is not required if the corresponding constraining conditions do not depend explicitly on the magnetic moments of the nuclei. Except for the explicit form of the one-electron perturbation operator, the derivation presented in this work is also applicable to other molecular properties for which the basis functions do not depend on the differentiation variable, and for which the dependence of the Hamiltonian is through a one-electron operator only.
Copyright 2003 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
American Institute of Physics
Pak, Michael V. and Gordon, Mark S., "Hyperfine Coupling Tensors for Multi-Configurational Quasi-Degenerate Perturbation Theory" (2003). Chemistry Publications. 410.