How do density functionals affect the Hirshfeld atom refinement?
Bruno Landeros‐Rivera, David Ramírez‐Palma, Fernando Cortés‐Guzmán, P.M. Dominiak, Julia Contreras‐García
Abstract
, shorter bonds are obtained with greater HF exchange. Additionally, the thermal ellipsoids tend to shrink with larger HF exchange, especially for the H atoms involved in strong hydrogen bonding. Thus, it may be the case that the development of density functionals or basis sets suitable for quantum crystallography should take a different path than those fitted for quantum chemistry calculations.
Topics & Concepts
Affect (linguistics)Atom (system on chip)Density functional theoryCrystallographyChemistryChemical physicsPhysicsComputational chemistryComputer sciencePsychologyCommunicationEmbedded systemAdvanced Chemical Physics StudiesCrystallography and molecular interactionsInorganic Chemistry and Materials