The recently proposed many-body expanded full configuration interaction (MBE-FCI) method is extended to excited states and static first-order properties different from total, ground state correlation energies. Results are presented for excitation energies and (transition) dipole moments of two prototypical, heteronuclear diatomics—LiH and MgO—in augmented correlation consistent basis sets of up to quadruple-ζ quality. Given that MBE-FCI properties are evaluated without recourse to a sampled wave function and the storage of corresponding reduced density matrices, the memory overhead associated with the calculation of general first-order properties only scales with the dimension of the desired property. In combination with the demonstrated performance, the present developments are bound to admit a wide range of future applications by means of many-body expanded treatments of electron correlation.
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Research Article| October 16 2020
Ground and excited state first-order properties in many-body expanded full configuration interaction theory
Janus J. Eriksen ;
Janus J. Eriksen, Jürgen Gauss; Ground and excited state first-order properties in many-body expanded full configuration interaction theory. J. Chem. Phys. 21 October 2020; 153 (15): 154107. https://doi.org/10.1063/5.0024791
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