Solid-state calculations for iterative refinement in quantum crystallography using the multipole model.

ABSTRACT: A quantum crystallographic refinement methodology has been developed using theoretical multipole parameters generated directly from solid-state calculations using the CRYSTAL17 program. This refinement method is comparable to other transferable form factor approaches, such as the Invariom model, but in contrast to the Hirshfeld atom refinement, it uses theoretical multipole parameters to describe the electron density from a solid-state calculation performed with CRYSTAL17 in an iterative refinement procedure. For this purpose, a Python3 code named ReCrystal has been developed. To start ReCrystal, a CIF, a Gaussian basis set, a DFT functional and the number of CPUs must be defined. The Pack-Monkhorst and Gilat shrinking factors, which define a lattice in the first Brillouin zone, must also

SUBMITTER: Patzer M 

PROVIDER: S-EPMC12044847 | biostudies-literature | 2025 May

REPOSITORIES: biostudies-literature