Ab initio methods molecular polarizability

[jim54]

Just want to check that I have got understanding correct.

To compute molecular polarizability need to use method such as Hartree fock(SCF), moller plesset, configuration interaction, coupled cluster etc. to get the wavefunctions and energy then just use sum over states formula.

 

[olgranpappy]

Just want to check that I have got understanding correct.

To compute molecular polarizability need to use method such as Hartree fock(SCF), moller plesset, configuration interaction, coupled cluster etc. to get the wavefunctions and energy then just use sum over states formula.

You actually don't have to compute states and energies and do a sum over states. Sometimes computing states is a bad way to go because there are too many. In this case it is often convenient to rewrite the sum over states as a Green's function which you can then compute by other means.

 

[charng]

Yes, your understanding is correct. Ab initio methods, such as Hartree-Fock, Moller-Plesset, configuration interaction, and coupled cluster, are commonly used to calculate the electronic wavefunctions and energy of a molecule. These methods can then be used to compute the molecular polarizability, which is a measure of how easily the electron cloud of a molecule can be distorted by an external electric field. The sum over states formula is a mathematical expression that takes into account all the possible energy levels and their corresponding contributions to the polarizability. Overall, ab initio methods are a powerful tool for studying the electronic and structural properties of molecules.