EasySpin forum

Generally, experimental parameters to plot calculated spectrum can be whatever you want (given frequency is reasonable for a typical experiment and your spectrum gets in the range). But to compare with experiment it is advisable to take same parameters as experimentalists took. If you are to predict...

Hi, Whether there is a way to simulate spectra of rather concentrated (say 10^-2 mol/l) frozen solutions with easyspin? I guess I can estimate average distances from d1/d and make a distrbution over Jee in 2-spin systems, optimizing than also the center of distribution, but that seems to be quite co...

Hi, I made a simple test calculation with ORCA 3.0.3 and attached results. Import with orca2easyspin gives AFrame -0,662542598650786 0,342303276412723 0,437403931852169 -0,662542598650786 0,342303276412723 0,437403931852169 -0,662542598650786 0,342303276412723 0,437403931852169 -0,662542598650786 0,...

Hi,

I was trying to import results of calculation with several nuclei using orca2easyspin, but keep getting equal Aframe for all nuclei, that is not correct, is it a bug?
easyspin version 5.0.14

With best regards,
Oleg

Thanks a lot, this new feature with importing calculation results is a great deal!

Thanks, 5.0.4 seems to work fine.
Small tip: it imports D tensor as is, in cm^-1, while for simulation it should be in MHz, no problems with conversion, but might be a bit confusing.

Hi, I'm trying to import some ORCA calculation results, but keep getting ??? Attempted to access hfkeep(9); index out of bounds because numel(hfkeep)=8. Error in ==> D:\work\easyspin-5.0.3\easyspin\orca2easyspin.p>orca2easyspin at 206 .prop is from orca 3.0.3, do not work both with doublets and trip...