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. Two approximations to the MTA-based procedure, viz. the first spherical shell (SS1) and the Fragments-in-Fragments (Frags-in-Frags), 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), and so forth. 

For more details, please refer to: 

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

Mini Bharati Ahirwar, Subodh S. Khire, Shridhar R. Gadre, Milind M. Deshmukh

J, Comput. Chem.  2023, 45, 274-283   (Software Note)  

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

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