Hybrid Many-body Interaction Code
This code performs fragment-based electronic structure calculations, particularly for molecular crystal, according to the hybrid many-body interaction (HMBI) model. It was authored by the Beran research group in the Department of Chemistry at the University of California, Riverside. Descriptions of the method and examples of its use can be found in the scientific literature.
Relevant publications:
Original model (for molecular clusters):
"Approximating quantum many-body intermolecular interactions in molecular clusters using classical polarizable force fields." Gregory Beran. J. Chem. Phys. 130, 164115 (2009).
Adaptation to molecular crystals:
"Predicting organic crystal lattice energies with chemical accuracy." Gregory Beran and Kaushik Nanda. J. Phys. Chem. Lett. 1, 3480-3487 (2010).
"Accurate molecular crystal lattice energies from a fragment QM/MM approach with on-the-fly ab initio force-field parameterization." Shuhao Wen and Gregory Beran. J. Chem. Theory Comput. 7, 3733-3742 (2011).
Review articles:
"Practical quantum mechanics-based fragment methods for predicting molecular crystal properties." Shuhao Wen, Kaushik Nanda, Yuanhang Huang, and Gregory Beran. Phys. Chem. Chem. Phys. 14, 7578-7590 (2012).
"Accurate molecular crystal modeling with fragment-based electronic structure methods." Gregory Beran, Shuhao Wen, Kaushik Nanda, Yuanhang Huang, and Yonaton Heit. in Prediction and Calculation of Crystal Structures: Methods and Applications edited by A. Aspuru-Guzik and S. Atahan-Evrenk, Springer, 59-93 (2014).