lamaGOET : an interface for quantum crystallography

Malaspina, Lorraine A.; Genoni, Alessandro; Grabowsky, Simon (2021). lamaGOET : an interface for quantum crystallography. Journal of applied crystallography, 54(3), pp. 987-995. Wiley 10.1107/S1600576721002545

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In quantum crystallography, theoretical calculations and crystallographic refinements are closely intertwined. This means that the employed software must be able to perform both quantum-mechanical calculations and crystallographic least-squares refinements. So far, the program Tonto is the only one able to do that. The lamaGOET interface described herein deals with this issue since it interfaces dedicated quantum-chemical software (the widely used Gaussian package and the specialized ELMOdb program) with the refinement capabilities of Tonto. Three different flavours of quantum-crystallographic refinements of the dipetide glycyl-L-threonine dihydrate are presented to showcase the capabilities of lamaGOET: Hirshfeld atom refinement (HAR), HAR-ELMO, namely HAR coupled with extremely localized molecular orbitals, and X-ray constrained wavefunction fitting.

Item Type:

Journal Article (Original Article)

Division/Institute:

08 Faculty of Science > Department of Chemistry, Biochemistry and Pharmaceutical Sciences (DCBP)

UniBE Contributor:

Malaspina, Lorraine and Grabowsky, Simon

Subjects:

500 Science > 570 Life sciences; biology
500 Science > 540 Chemistry

ISSN:

0021-8898

Publisher:

Wiley

Language:

English

Submitter:

Simon Grabowsky

Date Deposited:

03 Jun 2021 16:33

Last Modified:

03 Jun 2021 16:33

Publisher DOI:

10.1107/S1600576721002545

BORIS DOI:

10.48350/156628

URI:

https://boris.unibe.ch/id/eprint/156628

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