| 80 |
|
*/ |
| 81 |
|
const RealType thermalConductivityConvert = 1.439326479e-5; |
| 82 |
|
|
| 83 |
< |
const RealType bohrToAngstroms = 1.8897161646320724; |
| 84 |
< |
const RealType angstromsToBohr = 0.52918; |
| 83 |
> |
/* Atomic Units are used in the Slater overlap code, and we need |
| 84 |
> |
* to get distances back and forth to angstroms and energies back |
| 85 |
> |
* and forth to kcal / mol |
| 86 |
> |
*/ |
| 87 |
> |
const RealType angstromToBohr = 1.88972612; |
| 88 |
> |
const RealType bohrToAngstrom = 0.52917721092; |
| 89 |
> |
const RealType hartreeToKcal = 627.509469; |
| 90 |
|
} |
| 91 |
|
} |
| 92 |
|
#endif |
