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wuli8荣誉版主 (知名作家)
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【求助】怎么用ms计算差分电荷密度？
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【求助】怎么用ms计算差分电荷密度？ 恳请高手指点！！！  |
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To perform an electron density difference analysis 1.Choose Modules | CASTEP | Calculation from the menu bar to open the CASTEP Calculation dialog. 2.Select the Properties tab. 3.Check the Electron density difference checkbox on the properties list. 4.Use the radio buttons to select the appropriate type of density difference to be created. When density difference with respect to sets of atoms is requested, it is necessary to create at least one set of atoms in the model. There is a naming convention for sets that are taken into account: they should have "DensityDifference" as part of the set name. In order to create the sets: 1.Choose Edit | Edit Sets from the menu bar. 2.Make sure that the correct 3D structure document is active. 3.Select the atoms that will constitute the first set. 4.Press the New... button to create a new set. 5.Give the set a name, e.g., DensityDifference1 6.Repeat the above steps to create further sets if required. |
5楼2008-03-21 08:12:40