ArC+ (ionized argon carbide) potential curves, SA-CASSCF/MRACPF2a
Description
Here, we present the complete set of output files obtained from the SA-CASSCF/MRACPF2a potential energy curve scans of the ArC+ molecular ion using both TZ and QZ basis sets. These data describe the potential energy curves of the lowest 21 electronic states, which converge to two distinct dissociation limits. It should be noted that an independent calculation was performed at each nuclear geometry, where the molecular orbitals from the preceding converged point were utilized as an initial guess. Consequently, the dataset comprises 70 individual output files, with the respective interatomic distance for each calculation explicitly indicated in the file name.
Files
Steps to reproduce
Each of the provided output files features a section that describes the utilized ORCA 6.1.0-f.0 input parameters. To reproduce these results, the same input configuration can be used in the ORCA input (.inp) files, provided that the directory structure for the %moinp option is adjusted accordingly.