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Two new flexible-monomer two-body ab initio potential energy surfaces (PESs) for the neon and krypton van der Waals complexes with carbon dioxide were developed, extending our previous work on the Ar–CO2 molecule. The accuracy of the PESs was validated by their agreement with the vibrational spectrum of the rare-gas complexes. The intermolecular and intramolecular vibrational excitation energies were computed at the vibrational self-consistent field and vibrational configuration interaction levels of theory. Overall, the agreement between theory and experiment is excellent throughout the vibrational spectra. The observed slight splitting of the bending modes, resulting from their nondegeneracy in the complexes, is confirmed by our computations, and the results qualitatively agree with the experiment. The splitting increases with increasing polarizability of the rare-gas atom. Additionally, we explain a discrepancy in the mode assignment in the intermolecular region of the neon complex with our VCI character assignment. 

Abstract The Molecular Sciences Software Institute (MolSSI) is an National Science Foundation (NSF) funded institute that focuses on improving software, education, and training in the computational molecular sciences. Through a collaboration with the Molecular Education and Research Consortium in Undergraduate computational chemistRY (MERCURY), the MolSSI has developed resources for undergraduate and other early career students to lay an educational foundation for the next generation of computational molecular scientists. The resources focus on introducing best practices in software engineering to students from the very start to make their software more useable, maintainable, and reproducible.