ViBra: Configuration Interaction for Anharmonic Vibrational Spectroscopy and Quantum-Sampled Configuration Spaces

The archive includes the quartic force-field inputs, ViBra input files, reference spectra, selected VCI and symmetry-adapted VCI benchmark outputs, timing data, selectedconfiguration lists, and processed numerical data used to generate the figures and tables. Data associated with the exploratory H2O quantum-vibrational proof-of-concept calculation, including sampled vibrational configuration spaces and spectra generated from the external mapping, fragmentation, and time-evolution routines, are also included. A manual of the code is also provided.