Gaussian output contains a string "exact polarizability" with some values and also there are some values beginning with "Polar"in the end of the output? They have different values. What is the difference between these strings? And which units are they represented by?
The output information of polar task is not quite easy to understand. I strongly suggest you use subfunction 7 of main function 200 of Multiwfn to parse the output file of Gaussian polar task, the (hyper)polarizability will be reorganized in a much more readable format, and the unit of the data in the output can be chosen by user. Screenshots are attached. See Section 3.200.7 of Multiwfn manual on introduction of this function.
Dear Tian Lu ,
Thank you for the information provided! Very informative manual!
exact polarizability is calculated at the time of optimization (iteration).The end of guassian log file, the polarizability and hyperpolarizability are presented in the output in the standard orientation in lower triangular and lower tetrahedral order, respectively: αxx, αxy, αyy, αxz, αyz, αzz and βxxx, βxxy, βxyy, βyyy, βxxz, βxyz, βyyz, βxzz, βyzz, βzzz. The units will be in au. It should be converted to esu by multiplying the unit au * 8.3693*POWER(10,-33).
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