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View All on GitHubQuEmb is an open-source tool for efficient quantum chemistry simulation of large molecules and solids (1D and 2D periodic systems) via bootstrap embedding technique.
QuEmb is an open-source tool for efficient quantum chemistry simulation of large molecules and solids (1D and 2D periodic systems) via bootstrap embedding technique.
AI Summary: The GitHub issue highlights a potential bug in the `quemb` library's `orca_interface.py` where it strictly checks the unit of a `pyscf.gto.Mole` object. PySCF's documentation states that any unit string not starting with 'B' or 'AU' is treated as 'Angstrom'. The current strict equality check (`mol.unit != "Angstrom"`) might lead to false positive exceptions if the unit is semantically Angstrom but not an exact string match.
QuEmb is an open-source tool for efficient quantum chemistry simulation of large molecules and solids (1D and 2D periodic systems) via bootstrap embedding technique.
QuEmb is an open-source tool for efficient quantum chemistry simulation of large molecules and solids (1D and 2D periodic systems) via bootstrap embedding technique.
QuEmb is an open-source tool for efficient quantum chemistry simulation of large molecules and solids (1D and 2D periodic systems) via bootstrap embedding technique.
AI Summary: Change the default solver in the QuEmb Python package from its current setting to CCSD, as recommended in the software's accompanying research paper. This involves modifying the code to set 'CCSD' as the default value for the solver parameter.
QuEmb is an open-source tool for efficient quantum chemistry simulation of large molecules and solids (1D and 2D periodic systems) via bootstrap embedding technique.