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【求助】电场后对CO性质的影响
前面讨论了加电场后对CO性质的影响,计算中固定了C原子,但允许优化C-O键长,有些结果难以理解。【求助】电场后对CO性质的影响
大家各抒高见吧,先谢过了:tiger06:
这里稍作改变,将C、O两个原子全部放开,所得结果如下:
:tiger06:
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【求助】电场后对CO性质的影响
【求助】电场后对CO性质的影响
20150508_a20905ca9f495aacb23cbxiuSCG4XYjg.jpg
20150508_c503c58c2f49e6e9325f7b2666kB6mPX.jpg
最新回复
跳跳哈里 (2016-3-07 13:11:19)
qinqinai (2016-3-07 13:11:38)
hcy517 (2016-3-07 13:11:57)
yayayu (2016-3-07 13:12:15)
小妖精@ (2016-3-07 13:12:35)
棘手的问题,恳请知情的前辈指教!
兔子 (2016-3-07 13:13:02)
大嘴猴 (2016-3-07 13:13:26)
electric_field
Purpose
The electric_field keyword allows you to specify the value of the external electric field used in the calculation. The field is described in terms of three cartesian components.
Syntax
electric_field value_in_X value_in_Y value_in_Z
command keyword values default meaning
electric_field real real real 0.0 0.0 0.0 The x, y and z components of the electric field applied to the system.
Example
This example is for electric field with strength 0.05 a.u. applied in the Z direction only:
electric_field 0.000 0.000 0.0500
【求助】电场后对CO性质的影响