| 摘要 |
PROBLEM TO BE SOLVED: To easily and quickly execute the analysis of chemical reaction by applying simulation by a molecular orbital method calculation to chemical reaction analysis. SOLUTION: A computer cluster 1 is constituted of 6 computers 11-16, and those computers are mutually connected through an in-computer cluster connection line 20. Data are inputted from a keyboard 32 and a mouse 33 through an inputting and outputting part 3 to the computer cluster 1, and an output for confirming the input data and the output of a calculated result are displayed on a display 31 and a controller 34. The calculation of the structure optimization of all the molecules of the original system and generation system of reaction and the decision of the transition state of reaction is achieved by considering the processing capability of each computer constituting the computer cluster 1, and distributing the calculation amounts of calculation for analysis by the molecular orbital method to each computer on the computer cluster 1 in which the plural computers are integrated. Thus, the calculation of the molecules is combined for simultaneously processing as much calculation as possible so that the computer cluster 1 can be efficiently used. |
