Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 153, Issue 15, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/5.0024791
Keywords
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Funding
- Alexander von Humboldt Foundation
- Independent Research Fund Denmark
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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-zeta 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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