There is currently a huge interest in quantum technologies. In particular, quantum computation is expected to revolutionize computing by boosting the implementation of algorithms currently unachievable. Amongst different types of possible elements to be employed as qubits (the quantum unit of information) being currently under investigation, molecular spin qubits present several advantages, such as uniform size and wide tunability. In this new line of research, we aim to adapt our recent advances in the development of electronic structure methods for open-shell systems to the study of molecular systems as spin qubits in the field of quantum computation.