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lamaGOET: an interface for quantum crystallography

Abstract : 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.
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Contributor : Alessandro Genoni Connect in order to contact the contributor
Submitted on : Tuesday, April 20, 2021 - 2:37:40 PM
Last modification on : Wednesday, May 4, 2022 - 3:48:24 AM


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Lorraine A Malaspina, Alessandro Genoni, Simon Grabowsky. lamaGOET: an interface for quantum crystallography. Journal of Applied Crystallography, International Union of Crystallography, 2021, 54 (3), ⟨10.1107/s1600576721002545⟩. ⟨hal-03203060⟩



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