Hi, I have just a simple question about dipole matrices that can be obtained from LibMints:

I am dealing with z-component that can be obtained from mints object as np.array(mints.ao_dipole()[2]). Does that matrix represent either the z operator or the -z ?

If Iβm understanding right then itβs the -zβ¦the negative coming from the charge of the electron. That way you only need to dot the integral with the density to obtain the electronic dipole component.

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Thank you so much. I really appreciate the help.