<i>WinXPRO</i>, <i>3DPlot</i> and <i>TrajPlot</i> computer software: new options for orbital-free quantum crystallography studies
A.I. Stash, Vladimir G. Tsirelson
Abstract
A multipurpose computer software package for orbital-free quantum crystallography has been developed. Based on multipole experimental electron-density parameters, this software allows users to extract the chemical-bonding information that was previously unavailable for X-ray single-crystal diffraction analysis.
Topics & Concepts
Multipole expansionSoftwareCrystallographyDiffractionQuantum chemicalElectron densityQuantumSoftware packageComputer scienceElectronComputational sciencePhysicsChemistryQuantum mechanicsMoleculeProgramming languageCrystallography and molecular interactionsX-ray Diffraction in CrystallographyInorganic Fluorides and Related Compounds