qcscine/utilities: Release 10.0.0 ...
Changes: Tests for the QM/MM transition state optimizer In case the atom coordinates given to a GeometryOptimizer are identical to the coordinates of the underlying calculator and a Hessian is requested, it is checked if this result is already present in the calculator to avoid an unnecessary calcul...
Main Authors: | , , , , , , , , , , , , , , , , , , , , , |
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Format: | Article in Journal/Newspaper |
Language: | unknown |
Published: |
Zenodo
2024
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Subjects: | |
Online Access: | https://dx.doi.org/10.5281/zenodo.3828691 https://zenodo.org/doi/10.5281/zenodo.3828691 |
Summary: | Changes: Tests for the QM/MM transition state optimizer In case the atom coordinates given to a GeometryOptimizer are identical to the coordinates of the underlying calculator and a Hessian is requested, it is checked if this result is already present in the calculator to avoid an unnecessary calculation. The Thermochemical Calculator can now be constructed with a PartialHessian. The property PartialGradients is now available. It is intended to signal different contributions to the total gradients, e.g., the QM gradient contribution and the MM gradient contribution in QM/MM. Added a class to store derivatives in a more flexible manner. The Harmonic oscillator, particle-in-a-box, static-rotor free energy for zero Kelvin is now set to the sum of the electronic energy and zero point vibrational energy. Fixed a bug which lead to a crash when extracting thermochemical information from the Orca output for a temperature of zero Kelvin. Relative paths for the point charge file in electrostatic embedding calculations ... |
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