Duo #need version from SY
A Duo-input file is used to produce the line list for CaO containing all the curves, including PECs, SOCc, EAMS (both refined and ab initio) and ab initio DMCs and TDMCs.
File name; 40Ca-16O__intensities.inp
Ab initio potential energy, spin-orbit, and electronic angular momentum curves were refined by fitting to the experimental frequencies and experimentally derived energies available in the literature.
High level ab initio electroc dipole moments, reported previously [Khali H., Brites V., Le Quere F., Leonard C., 2011,Chem. Phys., 386, 50], were used to compute the Einstein coefficients.
These curves were obtained using the multi-reference configuration interaction (MRCI) calculations in conjunction with with the aug-cc-pV5Z and cc-pCV5Z basis sets for O and Ca, respectively.