qcscine/utilities: Release 7.0.0
Changes: A custom implicit solvent may be defined for the Turbomole input creator through its dielectric constant and probe radius. Turbomole calculator can now carry out Hartree-Fock calculations. Orca calculator can now carry out broken-symmetry DFT calculations. Improve comparisons of periodic da...
Main Authors: | , , , , , , , , , , , , , , , , , , , , , , , , , , , , , |
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Format: | Software |
Language: | English |
Published: |
CERN
2023
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Subjects: | |
Online Access: | https://hdl.handle.net/20.500.11850/597557 https://doi.org/10.3929/ethz-b-000597557 |