Description
Convert a supplied virtual-minus-occupied orbital-energy gap to eV.
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.
Convert a supplied virtual-minus-occupied orbital-energy gap to eV.
When to use this tool
Use Hartree Fock Orbital Gap Unit when you already have occupiedEnergyHartree, virtualEnergyHartree, suppliedEvPerHartree and need to convert a supplied virtual-minus-occupied orbital-energy gap to eV.
How to use the tool and how it works
- Enter occupiedEnergyHartree, virtualEnergyHartree, suppliedEvPerHartree. Use the units and conventions below.
- Run the tool. Correct any format, range, or cross-field input error before interpreting the output.
- Read gapHartree, gapEv. Use the output convention below.
Require suppliedEvPerHartree positive/finite; gapHartree=virtual-occupied and gapEv=gapHartree*factor.1
| Input field | Meaning and units | Accepted input |
|---|---|---|
| occupiedEnergyHartree | Occupied Energy Hartree | Required. Finite number. |
| virtualEnergyHartree | Virtual Energy Hartree | Required. Finite number. |
| suppliedEvPerHartree | Supplied Ev Per Hartree | Required. Finite number; strictly above 0. |
| Output field | Interpretation | Returned shape |
|---|---|---|
| gapHartree | Gap Hartree | Required. Finite number. |
| gapEv | (virtualEnergyHartree-occupiedEnergyHartree)*suppliedEvPerHartree; not an excitation or fundamental gap. | Required. Finite number. |
{
"input": {
"occupiedEnergyHartree": -0.5,
"virtualEnergyHartree": -0.25,
"suppliedEvPerHartree": 27.2
},
"output": {
"gapHartree": 0.25,
"gapEv": 6.8
}
}Limitations and assumptions
- Signed gaps are retained and factor is supplied. This is an orbital-energy difference, not automatically a fundamental or optical excitation gap; no electronic calculation or calibration is performed.
- 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
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