36 |
|
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
37 |
|
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
38 |
|
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
39 |
< |
* [4] Vardeman & Gezelter, in progress (2009). |
39 |
> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
40 |
> |
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
41 |
|
*/ |
42 |
|
|
43 |
|
#ifndef UTILS_PHYSICALCONSTANTS_HPP |
79 |
|
* kcal mol^-1 Angstrom^-1 fs^-1 Kelvin^-1 |
80 |
|
*/ |
81 |
|
const RealType thermalConductivityConvert = 1.439326479e-5; |
82 |
+ |
|
83 |
+ |
const RealType bohrToAngstroms = 1.8897161646320724; |
84 |
+ |
const RealType angstromsToBohr = 0.52918; |
85 |
|
} |
86 |
|
} |
87 |
|
#endif |