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    • 64. 发明专利
    • METHOD FOR DISPLAYING MOLECULE
    • JPS6484392A
    • 1989-03-29
    • JP24317687
    • 1987-09-28
    • DAIKIN IND LTD
    • ISHIWARI KAZUOHACHISUGA JINJI
    • G06F17/50
    • PURPOSE:To simplify the grasp of coupling strength or the like by selectively displaying the coupling state between respective atoms based on the size relation between a coupling index obtained by molecular orbital method calculation and a prescribed threshold level. CONSTITUTION:The coupling state respective atoms is selectively displayed on the basis of the size relation between a coupling index obtained by the molecular orbital method calculation and a prescribed threshold level. Thereby, only the coupling state of coupling strength stronger than coupling strength determined by the prescribed threshold can be displayed and the display of other coupling states can be suppressed. Namely, when the setting of the prescribed threshold is changed, its basic coupling strength is also changed and the displayed coupling state is also changed, so that the optimum coupling state can be displayed by setting the threshold level. Thus, the research of the reaction and function properties of compounds, molecular design, etc., can be easily executed.
    • 67. 发明专利
    • METHOD FOR DISPLAYING MOLECULAR ORBIT
    • JPS6484387A
    • 1989-03-29
    • JP24317587
    • 1987-09-28
    • DAIKIN IND LTD
    • ISHIWARI KAZUOHACHISUGA JINJI
    • G06F17/50
    • PURPOSE:To clearly grasp a node part by displaying the distribution of wave functions with a color to be thinnly changed correspondingly to a part having a small absolute value of a wave function value and with a color to be roughly changed correspondingly to a large absolute value of a wave function value. CONSTITUTION:The distribution of wave functions on a molecular track is displayed with a color to be thinnly changed correspondingly to a part having a small absolute value of a wave function value and with a color to be roughly changed correspondingly to a part having a large absolute value of a wave function value. Even when a change in the absolute value is small at the part having the small absolute value, i.e. at the part close to a node, the color can be sharply changed, and even when a certain change is generated in the absolute value at the part having the large absolute value, i.e. at the part separated from the node, an image can be displayed with sharply changing the color. Consequently, the distribution of wave functions of a molecular track can be visually displayed on an easily recognized state.