Atomic many-body perturbation method based on multiconfiguration Dirac-Fock wave functions

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Abstract
An approach for many-body perturbation calculations of open-shell systems starting from multiconfiguration Dirac-Fock wave functions is developed. A procedure is described to construct an effective multiconfiguration potential for an optimized orthogonal complete set in the relativistic framework. Using a finite basis set, an infinite subset of many-body perturbation expansion terms, i.e., single- and pair-excitation amplitudes, is evaluated by using the coupled-cluster approach in the multireference model space spanned by configuration state functions. As an example, the calculation is performed for the correlation energy of ground-state beryllium. The convergence is compared with other methods. DOI: http://dx.doi.org/10.1103/PhysRevA.43.3305 © 1991 The American Physical Society

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