I performed an opt calculation on molecule A and got A_opt.
I performed a freq calculation on A_opt and got A_opt_freq
I performed a polar calculation on A_opt and got A_opt_polar.
The A_opt_freq & A_opt_polar files both report Exact and Approx Polarizability and all the quadrupole moments..
What do these 'Exact' and "approx' mean? Which one do we take for reporting static mean polarizabilities and why?
What is the actual use of the keyword "polar"? I see that we are getting all the quadrupole moments and polarizabilities even without it.......
Dear Abishek
When you use the polar keyword, you are requesting derivative of the energy with respect to an electric field in a given frequency, which is the main way to obtain frequency dependent properties. The latter is resolved by using CPHF equations. In addition, only exact polar(hyper)polarizabilities should be reported.
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