Description
Subtract a supplied electronic reference energy.
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.
Subtract a supplied electronic reference energy.
When to use this tool
Use Electronic Energy Reference Offset when you already have energy, referenceEnergy and need to subtract a supplied electronic reference energy.
How to use the tool and how it works
- Enter energy, referenceEnergy. Use the units and conventions below.
- Run the tool. Correct any format, range, or cross-field input error before interpreting the output.
- Read relativeEnergy. Use the output convention below.
Return energy-referenceEnergy with signs preserved.1
| Input field | Meaning and units | Accepted input |
|---|---|---|
| energy | Energy | Required. Finite number. |
| referenceEnergy | Reference Energy | Required. Finite number. |
| Output field | Interpretation | Returned shape |
|---|---|---|
| relativeEnergy | Relative Energy | Required. Finite number. |
{
"input": {
"energy": -100.25,
"referenceEnergy": -100.5
},
"output": {
"relativeEnergy": 0.25
}
}Limitations and assumptions
- Energy units, reference definition and calculation conditions must match. No electronic calculation, correction, thermodynamics or physical energy ordering is established.
- 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.
- Geometry Step Force Energy Sign
Calculate a supplied first-order force-displacement energy change.