Calculated structures and energies of molecular crystals using dispersion corrected density functionals

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Calculated structures and energies of molecular crystals using dispersion corrected density functionals

Input, output and pseudopotential files for SIESTA and Quantum ESPRESSO calculations of the structures and energies of the S22 reference set of molecular complexes, the C21 and C19RT reference sets of molecular crystals and the the monosaccharides with experimentally determined crystal structures....

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Bibliographic Details
Main Authors:	Carter, Damien, Rohl, Andrew
Format:	Other
Language:	English
Published:	2014
Subjects:	Theoretical and Computational Chemistry
Online Access:	http://hdl.handle.net/20.500.11937/3591

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