Closed wittregr closed 1 year ago
Version of pMuTT 1.2.21
python 3.8.5
python
Describe the bug Converting Hartree to eV results in a value of 1 Ha = 27.21352655601672 eV
The NIST value is reported as: 1 Ha = 27.211386245988 eV
This is due to the low precision of: 1 J = 6.242e+18 eV included in pMuTT The NIST value for this is: 1 J = 6.2415090744607553e+18 eV
Replacing this value in pMuTT constants results in the correct Hartree - eV conversion.
Version of pMuTT 1.2.21
python
3.8.5Describe the bug Converting Hartree to eV results in a value of 1 Ha = 27.21352655601672 eV
The NIST value is reported as: 1 Ha = 27.211386245988 eV
This is due to the low precision of: 1 J = 6.242e+18 eV included in pMuTT The NIST value for this is: 1 J = 6.2415090744607553e+18 eV
Replacing this value in pMuTT constants results in the correct Hartree - eV conversion.