|
本人利用Gaussian计算了Zn金属配合物的TD-DFT计算,得到log文件,怎么导出各个激发态的磁偶极,电偶极,不对称g值?即:如何输出下面图中的文件中的数据?利用什么插件还是?
图中内容:
Dataset 1, state 1
absmiu 0.116884 10^-18 esu cm
absm 0.030681 10^-20 erg/G
costheta 0.716137
g 0.007519
g*1000 7.519211
Dataset 1, state 2
absmiu 0.098170 10^-18 esu cm
absm 0.066048 10^-20 erg/G
costheta -0.181856
g -0.004894
g*1000 -4.894075
Dataset 1, state 3
absmiu 0.208862 10^-18 esu cm
absm 0.192899 10^-20 erg/G
costheta 0.392443
g 0.014498
g*1000 14.497932
Dataset 1, state 4
absmiu 0.096712 10^-18 esu cm
absm 0.120077 10^-20 erg/G
costheta 0.469321
g 0.023308
g*1000 23.308233
Dataset 1, state 5
absmiu 0.091121 10^-18 esu cm
absm 0.014775 10^-20 erg/G
costheta 0.295222
g 0.001915
g*1000 1.914715
Dataset 1, state 6
absmiu 0.071864 10^-18 esu cm
absm 0.053606 10^-20 erg/G
costheta -0.140799
g -0.004201
g*1000 -4.201115
Dataset 1, state 7
absmiu 0.090857 10^-18 esu cm
absm 0.206897 10^-20 erg/G
costheta -0.775191
g -0.070610
g*1000 -70.609780
Dataset 1, state 8
absmiu 0.039962 10^-18 esu cm
absm 0.102343 10^-20 erg/G
costheta -0.748464
g -0.076673
g*1000 -76.672885
Dataset 1, state 9
absmiu 0.373039 10^-18 esu cm
absm 0.221711 10^-20 erg/G
costheta -0.108180
g -0.002572
g*1000 -2.571822
Dataset 1, state 10
absmiu 0.066885 10^-18 esu cm
absm 0.051286 10^-20 erg/G
costheta -0.233381
g -0.007158
g*1000 -7.158091
Dataset 1, state 11
absmiu 0.017678 10^-18 esu cm
absm 0.052485 10^-20 erg/G
costheta -0.607054
g -0.072091
g*1000 -72.091257
Dataset 1, state 12
absmiu 0.100365 10^-18 esu cm
absm 0.178271 10^-20 erg/G
costheta 0.056731
g 0.004031
g*1000 4.030696
Dataset 1, state 13
absmiu 0.010729 10^-18 esu cm
absm 0.054149 10^-20 erg/G
costheta -0.665699
g -0.134391
g*1000 -134.391315
Dataset 1, state 14
absmiu 0.248622 10^-18 esu cm
absm 0.149769 10^-20 erg/G
costheta 0.578433
g 0.013938
g*1000 13.937789
Dataset 1, state 15
absmiu 0.349754 10^-18 esu cm
absm 0.165966 10^-20 erg/G
costheta 0.687860
g 0.013056
g*1000 13.056169
Dataset 1, state 16
absmiu 0.918628 10^-18 esu cm
absm 0.410639 10^-20 erg/G
costheta 0.628159
g 0.011232
g*1000 11.231818
Dataset 1, state 17
absmiu 0.106165 10^-18 esu cm
absm 0.086775 10^-20 erg/G
costheta -0.241508
g -0.007896
g*1000 -7.895922
Dataset 1, state 18
absmiu 0.383702 10^-18 esu cm
absm 0.205554 10^-20 erg/G
costheta 0.217825
g 0.004668
g*1000 4.667658
Dataset 1, state 19
absmiu 0.332611 10^-18 esu cm
absm 0.139608 10^-20 erg/G
costheta 0.144714
g 0.002430
g*1000 2.429667
Dataset 1, state 20
absmiu 0.347944 10^-18 esu cm
absm 0.624758 10^-20 erg/G
costheta 0.098555
g 0.007078
g*1000 7.078472
|
|