NoSpherA2

Entered: Sun Sep 12 2021

Operating systems: Linux; MacOS; Unix; MS Windows

Type: Binary

Languages: C++; Python

Distribution: Free

Application fields: Chemistry; Crystal chemistry; Data analysis; Diffraction; Graphics; Modelling; Structure; Structure determination; Visualization; Quantum crystallography

Bibliography: Kleemiss et al. Chem. Sci., 2021,12, 1675-1692

Description: Interface for refinements in olex2.refine (cctbx) using any type of non-spherical scattering factors. Includes interface for many QM codes to calculate wavefunctions on the fly for tailor-made scattering factors and partitioning. Also provides tools to calculate many properties available from the wavefunctions used and visualize them.

References: https://www.olexsys.org/olex2/docs/getting-started/installing-olex2/