Since H is hermitian, it is equal to its complex conjugate (shown below), a property which I used to do the proof: I had to prove that <Ψ|H|Φ> = <HΨ|Φ>, which I did as below: My question is whether my proof is valid - are the two things equal because the pink bits equal each other?

I'd like to calculate permittivity of molecule. I know that it is sum of electron polarization and orientation polarization. I can calcurate the electron polarization using some software packages (MO+DFT) since there are a few exsamples on calculating the electron polarization. But, for the mome...

I currently doing the charge calculation in Gaussian 16 for a neutral organic molecule of 114 atoms. I tried to use MP2 level of theory and a larger basis set cc-pVTZ(-f). The route specification is as below: %nproc=32 %mem=62gb %chk=charge_MP.chk #P MP2/GEN pop=ChelpG maxdisk=900gb geom=AllCheck...

I have to do some tutoring about basic quantum chemistry and the main purpose is to give a deep insight into Hartree-Fock theory. My plan is to start from expressing the many-electron wavefunction as a Slater determinant and why this is even necessary, etc. From this starting point, one intermedi...