Scripts for running parallel anharmonic calculations using the Slurm/Torque workload managers
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Updated
Aug 19, 2023 - Shell
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anharmonic-frequencies
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Script to couple CFOUR with Gaussian via the "External" keyword
computational-chemistry electronic-structure anharmonic-frequencies sextic-distortion gaussian16 cfour
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Updated
Aug 19, 2023 - Shell
A Python package for variational anharmonic vibrational calculations with PySCF
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Updated
Aug 17, 2026 - Python
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