Ahirwar Mini Bharati, Khire Subodh S, Gadre Shridhar R, Deshmukh Milind M
Department of Chemistry, Dr. Harisingh Gour Vishwavidyalaya (A Central University), Sagar, India.
RIKEN Center for Computational Science, Kobe, Japan.
J Comput Chem. 2024 Feb 15;45(5):274-283. doi: 10.1002/jcc.27237. Epub 2023 Oct 4.
A procedure, derived from the fragmentation-based molecular tailoring approach (MTA), has been proposed and extensively applied by Deshmukh and Gadre for directly estimating the individual hydrogen bond (HB) energies and cooperativity contributions in molecular clusters. However, the manual fragmentation and high computational cost of correlated quantum chemical methods make the application of this method to large molecular clusters quite formidable. In this article, we report an in-house developed software for automated hydrogen bond energy estimation (H-BEE) in large molecular clusters. This user-friendly software is essentially written in Python and executed on a Linux platform with the Gaussian package at the backend. 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.
一种源自基于片段的分子剪裁方法（MTA）的程序，已由Deshmukh和Gadre提出并广泛应用于直接估算分子簇中单个氢键（HB）的能量和协同作用贡献。然而，相关量子化学方法的人工片段化和高计算成本使得该方法在大分子簇中的应用颇具难度。在本文中，我们报告了一个内部开发的用于估算大分子簇中氢键能量的自动化软件（H-BEE）。这个用户友好型软件主要用Python编写，并在Linux平台上运行，后端使用高斯软件包。该软件还实现了基于MTA程序的两种近似方法，即第一球形壳层（SS1）和片段中的片段（Frags-in-Frags），能够经济高效地自动评估HB能量和协同作用贡献。该软件已在各种分子簇上进行了广泛测试，预计将有巨大用途，特别是与诸如MP2、CCSD(T)等相关方法结合使用时。
