Hello everyone, Recently I have optimized the output 5CB file such that I could compute the μ, α, Δα and Homo-Lumo. I would like to compute the primary molecular axis (β) and transition dipole moment orientations of molecules via DFT. Here I used the basis set for b3lyp/6-311+g(d,p). If possible give me the keyword/ procedure to compute the angle(β).