Technical Session - 4

Title:            MSMC-GUI - An Automatic Setup Tool for Hindered Internal Rotation Treatment for Ab Initio Thermodynamic Property Calculations
Authors:       Triet H. M. Le, Son T. Do, Lam K. Huynh
Abstract:     The thermodynamic properties calculation is an essential step to help understand more thoroughly the behaviour considered species within a (bio-) chemical system. As a matter of fact, in order to determine these thermodynamic parameters, a number of configurations of the species have to be prepared (e.g., the species charge, multiplicity, energy level, coordinates as well as its frequencies for Hindered Internal Rotation treatment1 ) from electronic structure output file. Moreover, some rigorous treatment of the hindrance potential from the user’s hindrance file also needs attention. However, preparing such information is a tedious, prone-toerror process which requires a considerable amount of effort and time from the user with many underlying uncertainties. In this work, we present a JAVA-based automatic scheme named MSMC-GUI (an extension from our state-of-art home-made ab initio program MSMC2 ) to help overcome this challenge. Specifically, this tool first examines the electronic structure output and the corresponding data (e.g., hindrance potential) provided by the user and then automatically extracts the prerequisite pieces of information needed for the thermodynamic calculation step. The robustness of the tool has been tested intensively with many different types of chemical compounds ranging from simple hydrocarbons to complex ones such as the ones containing heteroatoms or even the transition states. In brief, the GUI has demonstrated to be a reliable tool for even non-experts to obtain some of the basic configuration information of the chemical species with high confidence on-the-fly.

Keywords:  Thermodynamic Properties, Hindered Internal Rotation, Automatic Scheme, MSMC, Ab Initio
Pages:        239-243

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