MSTor 2023: A new version of the computer code for multistructural torsional anharmonicity, now with automatic torsional identification using redundant internal coordinates

作     者：Chen, Wenqi Zheng, Jingjing Bao, Junwei Lucas Truhlar, Donald G. Xu, Xuefei 

作者机构：Tsinghua Univ Ctr Combust Energy Dept Energy & Power Engn Beijing 100084 Peoples R China Tsinghua Univ Key Lab Thermal Sci & Power Engn Minist Educ Beijing 100084 Peoples R China Gaussian Inc 340 Quinnipiac StBldg 40 Wallingford CT 06492 USA Boston Coll Dept Chem Chestnut Hill MA 02467 USA Univ Minnesota Chem Theory Ctr Dept Chem Minneapolis MN 55455 USA Univ Minnesota Minnesota Supercomp Inst Minneapolis MN 55455 USA 

出 版 物：《COMPUTER PHYSICS COMMUNICATIONS》 (计算机物理学通讯)

年 卷 期：2023年第288卷第1期

核心收录：

学科分类：08[工学] 0812[工学-计算机科学与技术（可授工学、理学学位）] 0702[理学-物理学] 

基　　金：National Natural Science Foundation of China U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0015997] 

主　　题：Complex molecules Coupled torsional potential Internal coordinates Multistructural method Partition functions Thermochemistry Torsional anharmonicity Torsional identification 

摘      要：The MSTor program is a computer program for calculating partition functions and thermodynamic functions of complex gas-phase molecules with multiple torsions;the multi-structural approximation with torsional anharmonicity (MS-T) can be used based on either a coupled torsional potential or an uncoupled torsional potential. The program can also carry out calculations in the multiple-structure local harmonic (MS-LH) approximation or multi-structural local quasiharmonic (MS-LQ) approximation or by the dual-level MS-T method. Furthermore, the program package includes eight utility codes that can be used as stand-alone programs to help the user to generate the input files for the code or to generate comparison results. The 2023 version of MSTor includes a new capability, namely automatic identification of torsional modes with redundant internal coordinates.