Gaussian输出的DipoleDeriv和PolarDeriv是什么？

nuke

我用水分子做了一下频率计算
%chk=water.chk
%mem=6MW
%nproc=1
# opt=tight freq=raman lsda/6-311++g(d,p) geom=connectivity

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0 1
O
H                  1              B1
H                  1              B2    2              A1

   B1             0.96000000
   B2             0.96000000
   A1           109.50000006

1 2 1.0 3 1.0
2
3

输出结果的最后部分有两个关键字DipoleDeriv和PolarDeriv。我想知道他们是怎么来的都代表什么含义
哪位高手给点参考资料啥的。万分感激。

DipoleDeriv=-0.4403574,0.,0.088082,0.,-0.7825356,0.,0.088082,0.,-0.5027403,0.280
8082,0.,-0.084478,0.,0.3912678,0.,-0.046544,0.,0.1907407,0.1595492,0.,
-0.003604,0.,0.3912678,0.,-0.041538,0.,0.3119997|Polar=7.5961168,0.,7.
3557084,-0.6542323,0.,8.0594684|PolarDeriv=-6.9086649,0.,-1.7069933,0.
2200299,0.,-1.4949935,0.,0.1635199,0.,0.,0.1155645,0.,0.3674847,0.,-1.
2063836,-1.7036371,0.,-6.3066033,0.1409588,0.,0.8540955,1.3796554,0.,0
.2224419,0.,-0.313116,0.,0.,0.269579,0.,0.8816636,0.,0.6023444,0.02692
32,0.,7.5191466,6.7677063,0.,0.8528978,-1.5996854,0.,1.2725516,0.,0.14
95961,0.,0.,-0.3851435,0.,-1.2491483,0.,0.6040392,1.6767139,0.,-1.2125
433

sobereva

就是偶极矩和极化率对原子坐标的导数。此文有提到
GAPT电荷的原理和性质
http://sobereva.com/208

帖子标题请直接反应帖子内容，给你改了。

nuke

谢谢老师解答 我需要慢慢理解一下你的大作。

ssp2493187

nuke 发表于 2017-5-4 22:30
谢谢老师解答 我需要慢慢理解一下你的大作。

除了看老师的帖子还要看高斯说明书，这样理解的才全面透彻