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Self‐Consistent Variational Transition State Theory with Multidimensional Tunneling Calculations in an Embarrassingly Parallel Scheme
Author(s) -
Chou ChienPin,
Chuang YaoYuan
Publication year - 2007
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.200700043
Subject(s) - chemistry , embarrassingly parallel , block (permutation group theory) , reaction rate constant , simple (philosophy) , state (computer science) , scheme (mathematics) , energy (signal processing) , transition state theory , quantum tunnelling , path (computing) , statistical physics , computational chemistry , quantum mechanics , algorithm , parallel algorithm , computer science , physics , mathematical analysis , mathematics , kinetics , combinatorics , epistemology , programming language , philosophy
Variational Transition State Theory with Multidimensional Tunneling (VTST/MT) has been successfully used for calculating rate constants of reactions in gas and condensed phases. The current software implementation of VTST/MT is, however, based on the assumption of a fast, serial evaluation of the energetic information of a given molecular structure. We propose a simple and effective parallel method for performing VTST/MT calculations utilizing a cost effective Linux based PC cluster. Five different parallel computing schemes for choosing structures and computing their Hessians along a pre‐defined Minimum Energy Path were developed. We found that the Energy Block and Asymmetric Cyclic Execution (EBACE) scheme, which is also most physically intuitive, results in converged rate constants with the least number of Hessians computed. We believe that carrying out the VTST/MT calculation in parallel makes it more attractive for calculating the rate constants of complex chemical systems.