Accurate <sup>57</sup>Fe Mössbauer Parameters from General Gaussian Basis Sets
Gerard Comas‐Vilà, Pedro Salvador
Abstract
Fe-containing compounds and 103 signals. We also find B3LYP performing significantly better than the PW91 functional.
Topics & Concepts
Basis (linear algebra)Mössbauer spectroscopyGaussianComputer sciencePhysicsStatistical physicsComputational physicsMathematicsNuclear physicsQuantum mechanicsGeometryCrystallography and Radiation PhenomenaBlack Holes and Theoretical PhysicsAdvanced X-ray Imaging Techniques