lamaGOET: an interface for quantum crystallography.
J Appl Crystallogr
; 54(Pt 3): 987-995, 2021 Jun 01.
Article
em En
| MEDLINE
| ID: mdl-34188618
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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MEDLINE
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En
Revista:
J Appl Crystallogr
Ano de publicação:
2021
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Article
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