H-BEE : A Python Program

The H-BEE code provides the energy of individual intermolecular hydrogen bonds present in a molecular complex or a cluster using a molecular tailoring approach (MTA)-based methods developed in our group. This user‐friendly software is essentially written in Python and executed on a Linux platform. Three approximations to the MTA-based procedure, viz. the first spherical shell (SS1), the Fragments-in-Fragments (Frags-in-Frags), and the method of synergistic cyclic cooperativity (SCC) enabling cost-effective, automated evaluation of HB energies and cooperativity contributions, are also implemented in this software. The software has been extensively tested on a variety of molecular clusters and is expected to be of immense use, especially in conjunction with correlated methods such as MP2, CCSD(T), etc.

For more details, please refer to: 

1. Ahirwar, M. B.;  Khire, S. S.;* Gadre, S. R.; Deshmukh, M. M.*   

Hydrogen bond energy estimation (H-BEE) in large molecular clusters: A Python program for quantum chemical investigations

J, Comput. Chem.  2023, 45, 274-283.

https://doi.org/10.1002/jcc.27237

2. Shivhare, A.; Ahirwar, M. B.; Khire, S. S.; Gadre, S. R.; Deshmukh, M. M.*

Hydrogen Bond Energy Estimation in Large Molecular Clusters via the Method of Synergistic Cyclic Cooperativity: A Software Update H-BEE 2.0

J. Comput. Chem. 2026, 47, e70443

https://doi.org/10.1002/jcc.70443

Code Available on GitHub, See, https://github.com/khiresubodh/H-BEE