Duo - need version from SY
Duo input file, 27Al-17O__ATP__DUO.inp, used to create the line list for isotopologue 27Al-17O
Refined potential energy curves. Refined angular momentum curves for the coupling between the states X2Sigma+ and A2Pi and B2Sigma+ and A2Pi, respectively. Three refined spin-orbit coupling curves for the couplings between A2Pi and A2Pi', X2Sigma+ and A2Pi, and B2Sigma+ and A2Pi.
Ab initio dipole moment curves. The ab initio calculations were performed using MOLPRO (Werner et al. 2010); we used multi-reference configuration interac- tion (MRCI) methods with different choices of basis sets. Our optimal basis choice was aug-cc-pVQZ; the active space used in MOLPRO representation was (9,4,4).