Dataset and Code for General Symmetry-Based Potential Energy Surface Grid Reduction in Normal Coordinates
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This repository contains a developmental version of Colibri, the vibrational quantum chemistry software where ASyBGR is implemented. This repository also includes the Colibri input files used to generate the potential energy and dipole surfaces, and perform VSCF and VCI. The potential energy and dipole surfaces are written onto HDF5 files.
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Zenodo创建时间：
2026-09-24
