Cost and sensitivity of restricted active-space calculations of metal L-edge X-ray absorption spectra

Erratum: “Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states” [J. Chem. Phys. 141, 124116 (2014)]

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Orbital-specific mapping of the ligand exchange dynamics of Fe(CO)5 in solution

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Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states

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Direct Observation of Molecular Orbital Mixing in a Solvated Organometallic Complex

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A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: Application to transition metal L-edge X-ray absorption spectroscopy

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Nature of the Chemical Bond of Aqueous Fe2+ Probed by Soft X-ray Spectroscopies and ab Initio Calculations

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Collective hydrogen-bond dynamics dictates the electronic structure of aqueous I3−

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L-edge X-ray absorption study of mononuclear vanadium complexes and spectral predictions using a restricted open shell configuration interaction ansatz

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State-Dependent Electron Delocalization Dynamics at the Solute-Solvent Interface: Soft-X-Ray Absorption Spectroscopy andAb InitioCalculations

(2013) Sergey I. Bokarev et al.   PHYSICAL REVIEW LETTERS

Dissecting Local Atomic and Intermolecular Interactions of Transition-Metal Ions in Solution with Selective X-ray Spectroscopy

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Ab Initio Calculations of X-ray Spectra: Atomic Multiplet and Molecular Orbital Effects in a Multiconfigurational SCF Approach to the L-Edge Spectra of Transition Metal Complexes

(2012) Ida Josefsson et al.   Journal of Physical Chemistry Letters

Multiplet ligand-field theory using Wannier orbitals

(2012) M. W. Haverkort et al.   PHYSICAL REVIEW B

Calculation of X-ray photoelectron spectra with the use of the normalized elimination of the small component method

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Bethe-Salpeter equation calculations of core excitation spectra

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Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies

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Understanding theL2,3x-ray absorption spectra of early3dtransition elements

(2010) Robert Laskowski et al.   PHYSICAL REVIEW B

Multichannel multiple scattering calculation ofL2,3-edge spectra ofTiO2andSrTiO3: Importance of multiplet coupling and band structure

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Strong double excitation and open-shell features in the near-edge x-ray absorption fine structure spectroscopy of ferrocene and ferrocenium compounds

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MOLCAS 7: The Next Generation

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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

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Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of CoIII(diiminato)(NPh)

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