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[讨论]MS的中Modify菜单中有Charge editing
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MS的中Modify菜单中有Charge editing选项 该选项是否是编辑原子电荷的，是否可以研究不同电荷的离子掺杂问题。我用该选项研究MgO,其中Mg的电荷改为多少都可以，但几何优化的结果一点变化都没有，好象该选项没有起作用。不知为什么？我看了帮助（在下面），搞不懂原因，大家共同讨论，共同进步。请高手指导 Charge editing The charge editing options on the Atomic Charges tab can be used to modify the charges on selected atoms. Total charge: Displays the total charge on all selected atoms (or on the entire system if no atoms are selected). Set all charges to: When selected, indicates that the charge on each selected atom will be set to the specified value. Set total charge to: When selected, indicates that a calculated fixed charge will be added to each selected atom such that the total charge on all selected atoms equals the specified value. Scale charges by: When selected, indicates that the charge on each selected atom will be multiplied by the specified value. Average all charges: When selected, indicates that the charge on each selected atom will be set to the arithmetic mean of the charges on all the selected atoms. Assign: Makes the specified changes to the charges on the selected atoms. |
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