quemb.molbe¶
Modules
This module implements the fragmentation of a molecule based on chemical connectivity that uses the overlap of tabulated van der Waals radii. |
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🍠 Bootstrap Embedding Calculation with an Unrestricted Hartree-Fock Bath |
Modules
This module implements the fragmentation of a molecule based on chemical connectivity that uses the overlap of tabulated van der Waals radii. |
|
🍠 Bootstrap Embedding Calculation with an Unrestricted Hartree-Fock Bath |