Brain HPC Multiwfn Hirshfeld
brain_hpc_multiwfn_hirshfeld
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Hirshfeld population analysis partitions the molecular electron density into atomic contributions using a stockholder scheme. Each atom's share is proportional to its free-atom density. Produces chemically intuitive charges that are less basis-set dependent than Mulliken.
Parameters
| Name | Type | Required | Description |
|---|---|---|---|
wfn_file |
string | yes | Path to a converged wavefunction file (.fch, .wfn, .wfx, .molden) |
Examples
What are the partial atomic charges in this molecule?
Prompt: “What are the partial atomic charges in this molecule?”
Which atoms are electron-rich or electron-deficient in my...
Prompt: “Which atoms are electron-rich or electron-deficient in my optimized structure?”
I need per-atom charges to parameterise a force field — w...
Prompt: “I need per-atom charges to parameterise a force field — what should I run?”
Usage notes
- Hirshfeld charges are typically smaller than Mulliken charges
- Sum of charges should equal molecular charge
- For force fields, consider CM5 or RESP instead
atomic chargescharge distributionhirshfeldhirshfeld chargesmultiwfnpartial chargespopulation analysisstockholder chargeswavefunction analysis