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Miscellaneous features
Miscellaneous features
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Molecular properties, printing and reading, processing data.
Orbital localization
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Example
References
Dyson Orbitals
Description
Limitations
Keywords
Example
References
MOLDEN
Description
Keywords
Example
References
Printing orbital densities to cube files
Description
Keywords
Example
Saving and loading MOs and CI coefficients
Description
Keywords
Example
Table of Contents
BAGEL user manual
First steps with BAGEL
Molecule specification
Self-consistent field
Configuration interaction
Multiconfiguration self-consistent field
Perturbation theory
SMITH3-generated code
Nuclear gradients and related functionalities
Active space decomposition method
Miscellaneous features
Supplementary information
Author contributions
Funding and citation
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Orbital localization
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Miscellaneous features