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

Excited States of Large Open-Shell Molecules: An Efficient, General, and Spin-Adapted Approach Based on a Restricted Open-Shell Ground State Wave function

(2013) Michael Roemelt et al.   JOURNAL OF PHYSICAL CHEMISTRY A

First principles calculations of the structure and V L-edge X-ray absorption spectra of V2O5 using local pair natural orbital coupled cluster theory and spin–orbit coupled configuration interaction approaches

(2013) Dimitrios Maganas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

One-electron contributions to the g-tensor for second-order Douglas–Kroll–Hess theory

(2012) B. Sandhoefer et al.   JOURNAL OF CHEMICAL PHYSICS

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

Prediction of high-valent iron K-edge absorption spectra by time-dependent Density Functional Theory

(2011) P. Chandrasekaran et al.   DALTON TRANSACTIONS

Manganese K-Edge X-Ray Absorption Spectroscopy as a Probe of the Metal–Ligand Interactions in Coordination Compounds

(2011) Michael Roemelt et al.   INORGANIC CHEMISTRY

Ab initiocharge transfer multiplet calculations on theL2,3XANES and ELNES of3dtransition metal oxides

(2011) Hidekazu Ikeno et al.   PHYSICAL REVIEW B

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Accurate Modeling of Spin-State Energetics in Spin-Crossover Systems with Modern Density Functional Theory

(2010) Shengfa Ye et al.   INORGANIC CHEMISTRY

The CTM4XAS program for EELS and XAS spectral shape analysis of transition metal L edges

(2010) Eli Stavitski et al.   MICRON

Multiplet calculations of L2,3x-ray absorption near-edge structures for 3d transition-metal compounds

(2009) Hidekazu Ikeno et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

A new analysis of X-ray adsorption branching ratios: Use of Russell–Saunders coupling

(2008) Paul S. Bagus et al.   CHEMICAL PHYSICS LETTERS

Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling

(2008) Frank Neese   COORDINATION CHEMISTRY REVIEWS

All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms

(2008) Dimitrios A. Pantazis et al.   Journal of Chemical Theory and Computation

Prediction of Iron K-Edge Absorption Spectra Using Time-Dependent Density Functional Theory†

(2008) Serena DeBeer George et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Size Dependence ofL2,3Branching Ratio and2pCore-Hole Screening in X-Ray Absorption of Metal Clusters

(2008) J. T. Lau et al.   PHYSICAL REVIEW LETTERS

Ligand and metal X-ray absorption in transition metal complexes

(2007) Frank M.F. de Groot   INORGANICA CHIMICA ACTA