Calculate quasi-harmonic free energies from compchem output files with temperature and other corrections
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Updated
Jul 8, 2024 - Python
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vibrational-frequencies
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Supplementary material for DOI:10.1080/00268970701598089
quantum-chemistry spectra semiempirical-methods harmonic-analysis vibrational-spectra vibrational-frequencies semiempirical-parametrization molecular-orbitals mndo
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Updated
Jun 16, 2023 - Awk
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