24小时热门版块排行榜

返回列表

xxjiang

银虫 (小有名气)

应助: 6 (幼儿园)
金币: 12.2
散金: 23
帖子: 296
在线: 109.7小时
虫号: 1561093
注册: 2012-01-03
专业: 人工晶体

[交流] 高斯09非零频超极化率的输出问题

本人在用CPHF计算某个分子的超极化率输入的频率为0.6hartree输出文件给出了以下两个结果，请问这两个结果又什么区别呀？哪个是我需要的值呀？
Property number 5 -- Beta(-w,w,0) frequency  2 0.600000:
               1
   1  -0.752953D-05
   2  -0.184709D-04
   3 0.140502D-05
   4  -0.548479D+04
   5 0.415313D-05
   6  -0.411510D-03
   7 0.554397D-05
   8  -0.382500D-05
   9  -0.724392D-04
   10 0.147388D-04
   11  -0.548479D+04
   12 0.134774D-02
   13 0.692329D+02
   14  -0.210085D-05
   15 0.692329D+02
   16 0.546582D-05
   17 0.226399D-03
   18 0.552080D+05

Beta(-w;w,0) w= 75.9nm:
               (au)       (10**-30 esu)    (10**-50 SI)
|| (z)    0.287647D+05    0.248505D+03    0.922300D+02
_|_(z)    0.132909D+05    0.114823D+03    0.426155D+02
x       -0.429412D-03    -0.370978D-05    -0.137685D-05
y       0.155183D-02    0.134066D-04    0.497572D-05
z       0.143823D+06    0.124252D+04    0.461150D+03
||       0.287647D+05    0.248505D+03    0.922300D+02
xxx       0.000000D+00    0.000000D+00    0.000000D+00
yxx    -0.184709D-04    -0.159575D-06    -0.592245D-07
yyx       0.000000D+00    0.000000D+00    0.000000D+00
zxx    -0.548479D+04    -0.473843D+02    -0.175862D+02
zyx       0.000000D+00    0.000000D+00    0.000000D+00
zzx    -0.411510D-03    -0.355512D-05    -0.131945D-05
xxy       0.000000D+00    0.000000D+00    0.000000D+00
yxy       0.000000D+00    0.000000D+00    0.000000D+00
yyy    -0.724392D-04    -0.625818D-06    -0.232266D-06
zxy       0.147388D-04    0.127332D-06    0.472579D-07
zyy    -0.548479D+04    -0.473843D+02    -0.175862D+02
zzy       0.134774D-02    0.116435D-04    0.432135D-05
xxz       0.692329D+02    0.598118D+00    0.221986D+00
yxz       0.000000D+00    0.000000D+00    0.000000D+00
yyz       0.692329D+02    0.598118D+00    0.221986D+00
zxz       0.000000D+00    0.000000D+00    0.000000D+00
zyz       0.226399D-03    0.195592D-05    0.725919D-06
zzz       0.552080D+05    0.476955D+03    0.177017D+03

回复此楼