MRCI calculations of the low-lying electronic states of CuC

Low-lying electronic states of CuN calculated by MRCI method

“…In this paper, the ORCA program package [10] is used for the PEC calculations as in our calculations of BeCl [11] and CuC. [12] The reference wave functions for the multireference calculations are of the state-averages complete active space self-consistent field (CASSCF) type. [13,14] The Ahlrichs triple-zeta valence with new polarization function basis set def2-TZVP [15] is used for both transition metal atom Cu and the ligand atom N, where the {17s11p7d1f} atomic orbitals of the Cu atom are contracted to {6s4p4d1f} pattern {842111/6311/4111/1}, and the {11s6p2d1f} orbitals of the N atom are contracted to {5s3p2d1f} pattern {62111/411/11/1}.…”