Description
Return exact occupation count and electron parity.
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 exact occupation count and electron parity.
When to use this tool
Use Orbital Occupation Parity when checking a supplied computational-chemistry count, coordinate, basis or weighting convention.
How to use the tool and how it works
- Enter occupations. Use the units and conventions below.
- Run the tool. Correct any format, range, or cross-field input error before interpreting the output.
- Read electronCountDecimal, odd. Inspect odd before interpreting the associated values.
Return exact occupation count and electron parity. Require whole occupations in [0,2]; sum using BigInt, return decimal text and odd from modulo two.1
| Input field | Meaning and units | Accepted input |
|---|---|---|
| occupations | Occupations | Required. Array of safe integer; maximum items 256. |
| Output field | Interpretation | Returned shape |
|---|---|---|
| electronCountDecimal | Electron Count Decimal | Required. Text; maximum UTF-16 length 8192. |
| odd | Odd | Required. Boolean. |
{
"input": {
"occupations": [
2,
2,
1
]
},
"output": {
"electronCountDecimal": "5",
"odd": true
}
}Limitations and assumptions
- Occupation bounds and parity do not establish a chemically valid configuration, spin state or orbital ordering.
- 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.
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.
- Molecular Charge Electron Count Parity
Return electron parity from composition and net charge.