Wallace D Derricotte

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Orthogonality constrained density functional theory (OCDFT) [F. A. Evangelista, P. Shushkov and J. C. Tully, J. Phys. Chem. A, 2013, 117, 7378] is a variational time-independent approach for the computation of electronic excited states. In this work we extend OCDFT to compute core-excited states and generalize the original formalism to determine multiple(More)
Accurate assignments of the unoccupied molecular orbitals involved in electronic excited states are crucial to the interpretation of experimental spectra. Here we present an automated approach to the assignment of excited states by introducing a unique orbital basis known as localized intrinsic valence virtual orbitals (LIVVOs), which are a special case of(More)
Orthogonality constrained density functional theory (OCDFT) provides near-edge X-ray absorption (NEXAS) spectra of first-row elements within one electronvolt from experimental values. However, with increasing atomic number, scalar relativistic effects become the dominant source of error in a nonrelativistic OCDFT treatment of core-valence excitations. In(More)
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