I am new to gaussian 16 software and while doing non linear optical properties calculation hyperpolarizabiltiy polarizability dipole moment calculation I found different gaussian input keywords like polar=enonly ,#p , polar and #p polar=(DCSHG,Cubic)cphf=rdfreq have been used by others . But i do not know actual keywords to perform nlo . If anybody working in this task , please help me to reach out the solution.
Hello Protsan Dhungana
Try using "#P freq=raman polar b3lyp/6-311g(d,p)" if you use Gaussian 16 software.
The choice of DFT functional and basis set ( b3lyp/6-311g(d,p) ) depends upon the nature of your work and its benchmark level.
The above input line will give the Dipole polarizability (Alpha), the First hyperpolarizability (Beta), and its components.
Feel free to reach out.
I hope this helps!
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