Description
Convert a Gaussian exponent under a length-unit change.
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.
Convert a Gaussian exponent under a length-unit change.
When to use this tool
Use Basis Exponent Length Unit Factor when checking a supplied computational-chemistry count, coordinate, basis or weighting convention.
How to use the tool and how it works
- Enter exponent, targetLengthInSourceUnits. Use the units and conventions below.
- Run the tool. Correct any format, range, or cross-field input error before interpreting the output.
- Read convertedExponent. Use the output convention below.
Convert a Gaussian exponent under a length-unit change. Require exponent > 0 and targetLengthInSourceUnits > 0; convertedExponent = exponent*lengthFactor².1
| Input field | Meaning and units | Accepted input |
|---|---|---|
| exponent | Exponent | Required. Finite number; strictly above 0. |
| targetLengthInSourceUnits | Length of one target unit expressed in source units; the exponent multiplies its square. | Required. Finite number; strictly above 0. |
| Output field | Interpretation | Returned shape |
|---|---|---|
| convertedExponent | Converted Exponent | Required. Finite number. |
{
"input": {
"exponent": 2,
"targetLengthInSourceUnits": 0.5
},
"output": {
"convertedExponent": 0.5
}
}Limitations and assumptions
- This preserves exponent*coordinate² in exp(-alpha*r²); the factor is target-unit length measured in source units, not its reciprocal.
- 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
- Basis Function Count Contribution
Return gross and retained basis-function totals.
- Computational Chemistry: Basis Shell Cartesian Spherical Count
Return functions in one angular-momentum shell.