lamaGOET

Entered: Sat Sep 11 2021

Operating systems: Linux; MacOS; MS Windows

Type: Source

Languages:

Distribution: Free

Application fields: Quantum crystallography

Bibliography: Malaspina, L. A., Genoni, A., & Grabowsky, S. (2021). J. appl. cryst., 54(3), 987-995.

Description: lamaGOET offers a friendly graphical interface that allows Hirshfeld Atom Refinement (HAR) and X-ray Constrained Wavefunction (XCW) fitting through Tonto. lamaGOET also allows the interface with dedicated quantum-chemical software (like Gaussian, Orca and the specialized ELMOdb program) with the refinement capabilities of Tonto to perform HAR.

References: https://github.com/lomalaspina/lamaGOET