Optimizing water's molecular geometry

[ImranNasrullah]

hello, actually would it have to do with the difference in calculation of the dhf method? Soran, I saw ur answer about how using the psi4 method would work, linked here:

CO2 active electrons & orbitals

Hi @JoshLipman, I just wanted to add to @sjahangiri reply that the tutorial Building molecular Hamiltonians may be also useful to get familiar with this concepts and terminology. Thank you!