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标题: 请教CRYSTAL17关于计算ECHG如何找坐标的问题？ [打印本页]

作者
Author: zhuquexj 时间: 2024-3-23 23:25
标题: 请教CRYSTAL17关于计算ECHG如何找坐标的问题？
本帖最后由 zhuquexj 于 2024-3-23 23:30 编辑

老师，这是CRYSTAL官网给出的计算ECHG的例子，但是对应上第5-7行坐标我不知道怎么去取，有知道的老师恳请赐教
ECHG                # keyword
0                      #order of the derivatives: if not 0, the charge density gradients are computed
65                         #number of point along the B-A segment (see CRYSTAL User's Manual)
COORDINA       # cartesian coordinates of points A.B,C defining the window in a plane
-4.  -4.  0.0       #cartesian coordinates of point A (Angstrom)
4.  -4.  0.0    # cartesian coordinates of point B (Angstrom)
4. 4.  0.0       #cartesian coordinates of point C (Angstrom)
MARGINS    # margins are added to the window, in the order AB,CD,AD,BC
1.5 1.5 1.5 1.5    #width of the margins: in the order AB,CD,AD,BC
END

作者
Author: guidofabris 时间: 2024-5-12 08:01
Hello @zhuquexj

Those points could be, for example, the coordinates of the atoms that are inside the region that you want to draw the ECHG.

If you need a real example, just reply here that i help you out.

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