Description
Return gross and retained basis-function totals.
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 gross and retained basis-function totals.
When to use this tool
Use Basis Function Count Contribution when checking a supplied computational-chemistry count, coordinate, basis or weighting convention.
How to use the tool and how it works
- Enter shellCounts, functionsPerShell, excludedFunctions. 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 grossFunctions, retainedFunctions. Use the output convention below.
Return gross and retained basis-function totals. Require aligned nonnegative whole shellCounts/functionsPerShell and whole excludedFunctions no greater than total; use exact integer products/sum, then return numeric gross and gross-excluded.1
| Input field | Meaning and units | Accepted input |
|---|---|---|
| shellCounts | Shell Counts | Required. Array of safe integer; maximum items 256. |
| functionsPerShell | Functions Per Shell | Required. Array of safe integer; maximum items 256. |
| excludedFunctions | Excluded Functions | Required. Safe integer; minimum 0. |
| Output field | Interpretation | Returned shape |
|---|---|---|
| grossFunctions | Gross Functions | Required. Safe integer. |
| retainedFunctions | Retained Functions | Required. Safe integer. |
{
"input": {
"shellCounts": [
2,
1
],
"functionsPerShell": [
1,
3
],
"excludedFunctions": 1
},
"output": {
"grossFunctions": 5,
"retainedFunctions": 4
}
}Limitations and assumptions
- Returned numbers must satisfy the numeric output contract; no actual basis, linear dependence or retained-function selection 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
Use a complete verified electronic-structure or statistical-mechanical model and compatible property/unit conventions for actual molecular inference.
References
Similar or alternative tools
- Computational Chemistry: Basis Shell Cartesian Spherical Count
Return functions in one angular-momentum shell.
- Basis Exponent Length Unit Factor
Convert a Gaussian exponent under a length-unit change.