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[交流] 【求助】极化率的计算公式

我想用高斯算分子的极化率，用polar关键词
导出的结果文件里有
Isotropic polarizability for W= 0.000000    78.95 Bohr**3.
Exact polarizability:  99.434 0.662  87.402  -0.001 0.000  50.025
Approx polarizability: 146.946 1.391 141.486  -0.001 0.000  71.240
我想问哪个是我要求的极化率啊。
Exact polarizability给出了六个数，极化率的公式是什么啊。
请大家指教。

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1楼 2009-10-17 16:34:39

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hongchen973(金币+2,VIP+0):谢谢~~ 10-20 09:00

引用回帖:

Originally posted by hongchen973 at 2009-10-19 15:02:

知道怎么算了。果然就是那个isotropic的数。谢谢版主，就是看见笨家伙不要太无奈~

From Gaussian Support:
The analytic polarizability (exact) and td=sos should agree to within
a small tolerance. The default for td=sos is perform a sum over
states including all excited states which formally will converge to
the exact result. In practice, there may be some small noise in the
sos calculation so the agreement is not always numerically perfect.

The approximate polarizability is a very crude approximation based on
the sum over states formalism. It is not equivalent to td=sos. We do
not suggest using the approximate polarizability. This approximate
estimation was useful many years ago when polarizability calculations
were more cpu intensive and is of limited use now that analytic
polarizability calculations are highly efficient.