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, 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: |
05 Dec 2022 15:51 |
Publisher DOI: |
10.1107/S1600576721002545 |
BORIS DOI: |
10.48350/156628 |
URI: |
https://boris.unibe.ch/id/eprint/156628 |
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