DFTAtom icon indicating copy to clipboard operation
DFTAtom copied to clipboard

Improve the accuracy

Open aromanro opened this issue 3 years ago • 0 comments

Get the values closer to the NIST values. There are various places where this can be improved, for example the distance from where the integration starts can be adjusted (it's different depending on the level but far from perfect), maybe also do a match for derivatives in the meeting point when shooting from both zero and 'infinity'...

aromanro avatar Jul 05 '22 22:07 aromanro