Description
Return spin-resolved occupation totals and target deficits.
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 spin-resolved occupation totals and target deficits.
When to use this tool
Use Orbital Occupation Spin Budget when checking a supplied computational-chemistry count, coordinate, basis or weighting convention.
How to use the tool and how it works
- Enter alphaOccupations, betaOccupations, targetElectrons, targetSpinDifference. Keep parallel arrays aligned. Use the units and conventions below.
- Run the tool. Correct any format, range, or cross-field input error before interpreting the output.
- Read electrons, spinDifference, electronDeficit, spinDeficit. Use the output convention below.
Return spin-resolved occupation totals and target deficits. Require aligned alpha/beta arrays containing only zero or one and nonnegative whole targetElectrons; electrons sums both, spinDifference = alpha-beta, deficits = target-actual.1
| Input field | Meaning and units | Accepted input |
|---|---|---|
| alphaOccupations | Alpha Occupations | Required. Array of safe integer; maximum items 256. |
| betaOccupations | Beta Occupations | Required. Array of safe integer; maximum items 256. |
| targetElectrons | Target Electrons | Required. Safe integer; minimum 0. |
| targetSpinDifference | Target Spin Difference | Required. Safe integer. |
| Output field | Interpretation | Returned shape |
|---|---|---|
| electrons | Electrons | Required. Safe integer. |
| spinDifference | Nalpha-Nbeta; not spin multiplicity 2S+1. | Required. Safe integer. |
| electronDeficit | Electron Deficit | Required. Safe integer. |
| spinDeficit | Spin Deficit | Required. Safe integer. |
{
"input": {
"alphaOccupations": [
1,
1,
0
],
"betaOccupations": [
1,
0,
0
],
"targetElectrons": 4,
"targetSpinDifference": 0
},
"output": {
"electrons": 3,
"spinDifference": 1,
"electronDeficit": 1,
"spinDeficit": -1
}
}Limitations and assumptions
- The spin difference is Nalpha-Nbeta, not spin multiplicity; no orbital energies, wavefunction validity or ground state is determined.
- 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 Parity
Return exact occupation count and electron parity.
- Nuclear Charge Electron Balance
Reconcile nuclear charge, net charge and supplied electron count.