24小时热门版块排行榜

>论坛更新日志 (3330)
>虫友互识 (893)
>文献求助 (249)
>导师招生 (166)
>休闲灌水 (161)
>考博 (134)
>教师之家 (87)
>博后之家 (81)
>硕博家园 (81)
>找工作 (77)
>论文投稿 (75)
>论文道贺祈福 (67)
>基金申请 (65)
>考研 (57)
>公派出国 (51)
>招聘信息布告栏 (37)

返回列表

弹孔

金虫 (小有名气)

应助: 0 (幼儿园)
金币: 1026.3
帖子: 192
在线: 91.9小时
虫号: 1653355

[交流] 将chk文件转换成fchk文件在加enonly 关键字的情况下还是怎么得不到超极化率

这是将chk文件转换成fchk文件最后得到的结果
Dipole Moment                            R N=          3
  1.91100981E+00  5.21223093E-01  8.88479035E-06
Dipole Derivatives                      R N=       117
  1.56504354E-01 -1.67909110E-01  7.15785645E-07 -4.00272197E-02  3.37697147E-01
-2.10268992E-07 -4.84016037E-06  6.36876716E-07  4.95509268E-02  3.54660716E-03
  2.00692999E-01  4.72029895E-07 -4.24237327E-02 -8.30610885E-02  1.76531990E-06
  8.71364240E-06  3.35952176E-06  1.09820487E-01  3.23376475E-01 -1.67048609E-02
-1.38969900E-06  6.69780197E-02  3.63837031E-01 -2.10365388E-06 -2.29364229E-06
-4.30997673E-06  1.31223046E-01 -4.68655527E-01 -1.25651611E-01  8.40867983E-07
  1.25194259E-01  2.16270627E-02  5.71109984E-07 -1.58571453E-06  1.84218474E-06
-7.61949144E-02  4.94433645E-01  1.53876186E-01 -1.45945463E-06 -1.78172882E-01
  1.64831535E-01  2.15817063E-06  5.73064260E-06  5.61119079E-06  3.06662224E-02
  7.91277105E-02 -1.43258288E-02 -1.84854983E-07 -2.71866732E-02 -1.63729331E-02
  2.59560814E-07  2.24141319E-07 -1.10426069E-08  1.09968247E-01  8.40192377E-02
  5.16169267E-03  2.27322925E-07 -5.68637617E-03  2.75167672E-03 -9.00972118E-08
  8.91922346E-07 -1.14863570E-06  1.40581280E-01 -9.36308635E-03 -6.64157915E-02
  5.93157011E-07 -5.21988162E-02  3.15031209E-02  2.47471314E-07 -5.45765756E-06
-4.07388995E-06  1.13969454E-01 -4.20533999E-01  8.01787525E-04 -5.38892433E-07
  9.80689058E-02 -4.31131292E-01 -2.99531133E-06  1.50745498E-06 -8.39549297E-07
-2.76635756E-01  4.03086156E-02 -1.54556116E-02 -4.71229915E-07  3.19307237E-02
  5.47245937E-02  6.06607452E-07  1.54231090E-06  1.51272599E-06  1.07342073E-01
  1.62616344E-01  7.57022600E-02 -1.22136189E-06  7.20247523E-02  8.02463140E-02
-7.80650827E-07 -5.27300499E-06 -3.20992439E-06  1.09984260E-01 -1.87324549E-01
-9.20752966E-03  5.61199879E-07 -1.58881770E-02 -2.50941827E-01 -5.06967844E-07
-2.88445578E-07 -2.01208185E-07 -2.71814311E-01 -2.58055826E-01 -2.05645834E-02
  1.85516736E-06 -3.26127833E-02 -2.75711341E-01  1.07960341E-06  1.12874707E-06
  8.31412863E-07 -2.78461016E-01
Polarizability                            R N=          6
  1.29243630E+02  2.93660524E+00  1.07102976E+02 -3.96416109E-05 -2.14327079E-05
  4.79662851E+01
但是怎么没有超极化率呢 HyperPolarizabilit？

输入文件  用gaussian09做的    # b3lyp/6-311++g(d,p) freq opt polar=enonly test
输出文件正常
参考这个：
http://hi.baidu.com/xiaoyuan230231/item/f9bb1a8d7bc1bb5926ebd9ac
怎么回事  帮帮小虫吧

回复此楼