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The restricted active space followed by second-order perturbation theory method: theory and application to the study of CuO2 and Cu2O2 systems.
A multireference second-order perturbation theory using a restricted active space self-consistent field wave function as reference (RASPT2/RASSCF) is described. This model is particularly effectiveExpand
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On the mechanism of the cis-trans isomerization in the lowest electronic states of azobenzene: S0, S1, and T1.
In this paper, we identify the most efficient decay and isomerization route of the S(1), T(1), and S(0) states of azobenzene. By use of quantum chemical methods, we have searched for the transitionExpand
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Local properties of quantum chemical systems: the LoProp approach.
A new method is presented, which makes it possible to partition molecular properties like multipole moments and polarizabilities, into atomic and interatomic contributions. The method requires aExpand
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Reaching the maximum multiplicity of the covalent chemical bond.
The bond order and in particular the possibility of multiple bonding between atoms in a molecule have been highlighted in two recent articles. 2] Theoretical and experimental work have challenged oldExpand
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The coordination of uranyl in water: a combined quantum chemical and molecular simulation study.
The coordination environment of uranyl in water has been studied using a combined quantum mechanical and molecular dynamics approach. Multiconfigurational wave function calculations have beenExpand
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Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study.
The recently developed second-order perturbation theory restricted active space (RASPT2) method has been benchmarked versus the well-established complete active space (CASPT2) approach. VerticalExpand
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Multiconfigurational quantum chemical methods for molecular systems containing actinides.
Recent advances in computational actinide chemistry are reported in this tutorial review. Muticonfigurational quantum chemical methods have been employed to study the gas phase spectroscopy of smallExpand
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Metal-organic framework nodes as nearly ideal supports for molecular catalysts: NU-1000- and UiO-66-supported iridium complexes.
Metal-organic frameworks with Zr6 nodes, UiO-66 and NU-1000, were investigated as supports for Ir(CO)2 and Ir(C2H4)2 complexes. A single bonding site for the iridium is identified on the nodes ofExpand
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