求助高斯计算能否生成极化率导数

jinghb · 发表于 Post on 2024-7-1 20:52:12

各位老师好，我使用高斯计算预共振拉曼光谱，想查看各个振动模式的极化率对正则坐标的导数，我查看了计算预共振拉曼光谱的输出文件，可以找到，各振动模式对应的频率， Red. masses，力常数和去极化比，那么如何可以得到各振动模式的极化率导数呢？，是通过以上量换算得到吗？还是添加关键词计算？谢谢老师

sobereva · 发表于 Post on 2024-7-2 21:27:38

freq=raman输出文件里搜polarderiv

jinghb · 发表于 Post on 2024-7-4 11:01:54

sobereva 发表于 2024-7-2 21:27
freq=raman输出文件里搜polarderiv

谢谢老师的指导，我研究一下这一部分内容。

jinghb · 发表于 Post on 2024-7-5 22:55:31

sobereva 发表于 2024-7-2 21:27
freq=raman输出文件里搜polarderiv

老师，您好，我找到高斯输出文件中PolarDeriv这一部分，这一部分有很多数据，这些数据是不是各个振动模式在各分量XX，XY，YY，YZ ，ZX ， ZZ 下依次排列的呢？

PolarDeriv=0.0002863,-0.0003566,0.0009147,0.66119
07,-0.0000982,0.0034858,-0.000463,0.0009572,-0.0002877,0.0005079,1.107
9504,-0.0000385,8.8593189,0.0019421,8.6005731,0.0021511,0.0003256,41.3
370335,31.9227917,0.0094561,1.0882937,-2.0791924,0.0004929,7.4550814,0
.0097299,3.0211154,0.0071106,-0.002973,-0.0517355,-0.000548,-0.9623437
,-0.0010543,-2.2438222,12.0027686,0.0052716,-2.2668542,6.1625994,-8.43
63697,9.3868729,-1.4454153,0.9450546,-0.4043998,-4.8102151,11.7749392,
-23.9844032,0.8269471,-2.5600919,-6.3908852,-2.3961377,-0.9108982,-0.8
291156,5.9420783,-10.6036031,-3.5900085,-6.1486871,

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[Gaussian/gview] 求助高斯计算能否生成极化率导数

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