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Applicability of density functional and wave function theories combined with the three-dimensional reference interaction site model self-consistent field method to the d–d transitions of a transition metal aqua complex. Issue 1 (February 2020)
Record Type:
Journal Article
Title:
Applicability of density functional and wave function theories combined with the three-dimensional reference interaction site model self-consistent field method to the d–d transitions of a transition metal aqua complex. Issue 1 (February 2020)
Main Title:
Applicability of density functional and wave function theories combined with the three-dimensional reference interaction site model self-consistent field method to the d–d transitions of a transition metal aqua complex
Abstract: The applicability of density functional theory (DFT) and wave function theory combined with the three-dimensional reference interaction site model self-consistent field method to the d–d transitions of transition metal aqua complexes was examined using [Cr(H2 O)6 ]3+ in aqueous solution as an example. DFTs with hybrid functionals, multiconfigurational self-consistent field followed by perturbation theory, and coupled-cluster singles and doubles (CCSD) followed by the equation of motion CCSD, gave reasonable d–d transition energies.