Description
Sum supplied shell primitive counts with exact integer intermediates.
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.
Sum supplied shell primitive counts with exact integer intermediates.
When to use this tool
Use Quantum Chemistry Basis Primitive Count when you already have primitivesPerShell and need to sum supplied shell primitive counts with exact integer intermediates.
How to use the tool and how it works
- Enter primitivesPerShell. Use the units and conventions below.
- Run the tool. Correct any format, range, or cross-field input error before interpreting the output.
- Read totalPrimitives. Use the output convention below.
Require every count nonnegative safe integer; sum with BigInt and export a safe integer; empty list sums to zero.1
| Input field | Meaning and units | Accepted input |
|---|---|---|
| primitivesPerShell | Primitives Per Shell | Required. Array of safe integer; maximum items 256. |
| Output field | Interpretation | Returned shape |
|---|---|---|
| totalPrimitives | Exact integer sum exported only when safe; an empty shell list returns zero. | Required. Safe integer. |
{
"input": {
"primitivesPerShell": [
3,
2,
1
]
},
"output": {
"totalPrimitives": 6
}
}Limitations and assumptions
- No basis set is retrieved and no contraction, Cartesian/spherical multiplicity, atom count or actual primitive definition is inferred.
- 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
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
- Single Center Angular Momentum Label
Label a supplied angular-momentum shell and spherical degeneracy.
- Density Matrix Occupation Diagonal Term
Calculate one supplied density-diagonal occupation contribution.