Default atomic masses and their rationale
Posted: Fri Feb 22, 2019 3:55 pm
Hello,
when looking at the default atomic masses used in VASP I saw that e.g. H is defined as exactly 1 amu when it should be 1.008 (http://www.ciaaw.org/).
This might not look like much but it changes the frequency of vibrations by 10-30 wavenumbers.
I assume that the masses are all relative to 1^H instead of 1/12 12^C ?
Is there a reason those masses are chosen for VASP? Is there a reference for how these were obtained? Should it be changed to reach parity with IUPAC?
Thank you for your assistance.
J-N
when looking at the default atomic masses used in VASP I saw that e.g. H is defined as exactly 1 amu when it should be 1.008 (http://www.ciaaw.org/).
This might not look like much but it changes the frequency of vibrations by 10-30 wavenumbers.
I assume that the masses are all relative to 1^H instead of 1/12 12^C ?
Is there a reason those masses are chosen for VASP? Is there a reference for how these were obtained? Should it be changed to reach parity with IUPAC?
Thank you for your assistance.
J-N