qcscine/utilities: Release 8.0.0
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2023-05-12
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Software
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Abstract
Changes: Turbomole calculator can now calculate Hessians numerically. The DFT grid for the Turbomole calculator can now be varied. The cavity construction for implicit solvation with the Turbomole calculator can now be modified by setting the points and segments per atom. Update Calculator interface helpers to accommodate pure Python3 Calculators. Added distortion of structure along a set of vibrational mode(s) and harmonic inversion point calculation. Changed Python state definition of ValueCollection to avoid faulty state for empty ValueCollections.
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03736 - Reiher, Markus / Reiher, Markus