Description
Label supplied alpha/beta occupations and calculate their sum and imbalance.
Molecular calculations use explicit energy, time, coordinate, spin and basis-function conventions. Spherical orbital degeneracy differs from Cartesian function count, an orbital-energy gap differs from an excitation energy, and a force-displacement energy term is local. Supplied occupations and reference values do not establish a converged electronic state or chemical interpretation.
Label supplied alpha/beta occupations and calculate their sum and imbalance.
When to use this tool
Use Orbital Occupation Spin Label when you already have orbitalId, alphaOccupation, betaOccupation and need to label supplied alpha/beta occupations and calculate their sum and imbalance.
How to use the tool and how it works
- Enter orbitalId, alphaOccupation, betaOccupation. Use the units and conventions below.
- Run the tool. Correct any format, range, or cross-field input error before interpreting the output.
- Read label, totalOccupation, spinImbalance. Use the output convention below.
Require orbitalId nonempty and each occupation in [0,1]; return total=alpha+beta, imbalance=alpha-beta and a label.1
| Input field | Meaning and units | Accepted input |
|---|---|---|
| orbitalId | Orbital Id | Required. Text; minimum UTF-16 length 1; maximum UTF-16 length 8192. |
| alphaOccupation | Alpha Occupation | Required. Finite number; minimum 0; maximum 1. |
| betaOccupation | Beta Occupation | Required. Finite number; minimum 0; maximum 1. |
| Output field | Interpretation | Returned shape |
|---|---|---|
| label | Label | Required. Text; maximum UTF-16 length 8192. |
| totalOccupation | Total Occupation | Required. Finite number. |
| spinImbalance | alphaOccupation-betaOccupation for this orbital; not a total spin-squared value. | Required. Finite number. |
{
"input": {
"orbitalId": "MO7",
"alphaOccupation": 1,
"betaOccupation": 0
},
"output": {
"label": "MO7; alpha=1; beta=0",
"totalOccupation": 1,
"spinImbalance": 1
}
}Limitations and assumptions
- Fractional occupations are accepted. Imbalance is not S(S+1) or total spin; no orbital, density, electron count or physical state is verified.
- 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
Inspect the full computational method, basis, geometry, reference state and convergence records. Use a complete electronic-structure or dynamics calculation for physical conclusions; local sign, unit and index transformations do not perform that calculation.
References
Similar or alternative tools
- Electronic Structure Spin Contamination Gap
Compare supplied spin-squared expectation with a target-spin reference.
- Density Matrix Occupation Diagonal Term
Calculate one supplied density-diagonal occupation contribution.