Fragmentation and transferability in Hirshfeld atom refinement.

ABSTRACT: Hirshfeld atom refinement (HAR) is one of the most effective methods for obtaining accurate structural parameters for hydrogen atoms from X-ray diffraction data. Unfortunately, it is also relatively computationally expensive, especially for larger molecules due to wavefunction calculations. Here, a fragmentation approach has been tested as a remedy for this problem. It gives an order of magnitude improvement in computation time for larger organic systems and is a few times faster for metal-organic systems at the cost of only minor differences in the calculated structural parameters when compared with the original HAR calculations. Fragmentation was also applied to polymeric and disordered systems where it provides a natural solution to problems that arise when HAR is applied. The concept o

SUBMITTER: Chodkiewicz M 

PROVIDER: S-EPMC8895009 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature