Description
Return a spin-density cell contribution.
Computational chemistry separates composition and electron bookkeeping from basis conventions, coordinates, quadrature and energetic weights. A local exact count or unit conversion can be consistent without identifying a valid electronic state, optimized structure or normalized thermodynamic ensemble.
Return a spin-density cell contribution.
When to use this tool
Use Spin Density Grid Cell Factor when checking a supplied computational-chemistry count, coordinate, basis or weighting convention.
How to use the tool and how it works
- Enter spinDensity, cellVolume, multiplicityWeight. Use the units and conventions below.
- Run the tool. Correct any format, range, or cross-field input error before interpreting the output.
- Read contribution. Use the output convention below.
Return a spin-density cell contribution. Require cellVolume/multiplicityWeight >= 0; contribution = spinDensity*volume*weight.1
| Input field | Meaning and units | Accepted input |
|---|---|---|
| spinDensity | Spin Density | Required. Finite number. |
| cellVolume | Cell Volume | Required. Finite number; minimum 0. |
| multiplicityWeight | Multiplicity Weight | Required. Finite number; minimum 0. |
| Output field | Interpretation | Returned shape |
|---|---|---|
| contribution | Contribution | Required. Finite number. |
{
"input": {
"spinDensity": 0.2,
"cellVolume": 3,
"multiplicityWeight": 2
},
"output": {
"contribution": 1.2000000000000002
}
}Limitations and assumptions
- Spin density may be signed; multiplicity and quadrature conventions are supplied, not a verified integrated spin or electronic state.
- Inputs must satisfy both the field types and the cross-field conditions above. Invalid input causes an error; a successful false flag or documented placeholder is a different result.
- Numeric calculations use binary floating point unless exact decimal-integer arithmetic is explicitly stated. No hidden measurement tolerance or decimal rounding is added; nonfinite or out-of-contract results are rejected. Numeric signed-zero results are exported as zero.
Alternative or Complementary methods
Use a complete verified electronic-structure or statistical-mechanical model and compatible property/unit conventions for actual molecular inference.
References
Similar or alternative tools
- Orbital Occupation Spin Budget
Return spin-resolved occupation totals and target deficits.
- Atomic Center Coordinate Reference
Return relative three-dimensional coordinates and their norm.