EasySpin forum

Hi,

I have just downloaded version 5.0.18 and ran a Pepper spectrum that was created and ran mostly using version 5.0.15.

When I run it in the newer version, the Harmonic seems to be "stuck" on 0.

I thought at first that perhaps this was the new default option but when I specified the Harmonic as 1, it was the same result.

Any suggestions ?

Thanks,

Adam

5.0.5*******

Do you have appreciable line-width on your simulation? If your linewidth is less than than FieldRange/nPoints pepper can't appropriately calculate the harmonics so it defaults to the absorption spectrum.

Well all I know is that the line width is set to the same value on both versions and they give different results but I shall try a larger line width and see what happens.

Increasing the line width did the trick ! It seems as though version 5.0.5 lets you "get away" with a smaller line width when it comes to observing the first derivative spectrum.

Indeed, this is a case where we have slightly tightened ES. Convolution of a stick spectrum with a line width that's narrower than the field increment is generally not useful.