August 16, 2013

Bo’s paper on a guided SCF method for excited state wave function optimizations is now online

Bo Peng's paper, titled "A Guided Self-Consistent-Field Method for Excited State Wave Function Optimization: Applications to Ligand Field Transitions in Transition Metal Complexes", was accepted into the Journal of Chemical Theory and Computation and is now available online. The paper describes a new method that uses an eigenspace update-and-following idea to improve the SCF method for optimizing wave functions that are higher-energy solutions to the Roothaan-Hall equation. The new guided SCF method is used to optimize ligand field excited states in tetrahedral transition metal complexes, and calculate ΔSCF excitation energies. The excitation energies obtained using this method show a significant improvement over orbital energy differences and the linear response method.