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标题:
Gaussian输出的DipoleDeriv和PolarDeriv是什么?
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作者Author:
nuke
时间:
2017-5-4 15:42
标题:
Gaussian输出的DipoleDeriv和PolarDeriv是什么?
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
Title Card Required
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
作者Author:
sobereva
时间:
2017-5-4 19:20
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。
作者Author:
nuke
时间:
2017-5-4 22:30
谢谢老师解答 我需要慢慢理解一下你的大作。
作者Author:
ssp2493187
时间:
2017-5-6 08:55
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
欢迎光临 计算化学公社 (http://bbs.keinsci.com/)
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