I just started studying about computational chemistry. In particularly, I am interesting in calculating molecular properties by computational simulation.

Regarding to coupling constant between 2 atoms in a particular molecule, I have read some materials about DFT and Hartree-Fock approach. Both of them just use the coordinates (x, y, z) and charges of atoms as the input to calculate the properties. Did I understand it correctly?

Is there any other factors (e.g, hybridization, type of bonds,...) which affect to the calculation?

Could you please suggest any materials (papers or books) for this problem?