Dear developer
I tried to use EasySpin 6.0.0-dev.31 for a dinuclear system in which one center has spin and angular momentum and the second center has only spin.
Code: Select all
cm = 100*clight/1e6; % Conversion constant from cm-1 to MHz
Sys.S = [3/2 1/2];
Sys.L = [1 0];
Sys.soc = [392; 0]*cm;
Sys.g = [2.0; 2.0];
J12=10; %cm-1
Sys.J = J12*cm;
stev2 = cm*[0 0 100 0 0];
stev4 = cm*[0 0 0 0 1 0 0 0 0];
stev6 = cm*[0 0 0 0 0 0 1 0 0 0 0 0 0];
Sys.CF2 = [stev2];
Sys.CF4 = [stev4];
Sys.CF6 = [stev6];
however, there is error:
Error using sham
Field Sys.CF6 has to have 2 rows since there are 2 orbital angular momenta.
If I change CFx definitions to contain also second row like this:
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Sys.CF2 = [stev2; 0 0 0 0 0];
Sys.CF4 = [stev4; 0 0 0 0 0 0 0 0 0];
Sys.CF6 = [stev6; 0 0 0 0 0 0 0 0 0 0 0 0 0];
then there is another error:
Error using sop
First input must contain valid spin quantum numbers (1/2, 1, 3/2, etc).Error in eeint
Error in sham
So the question is how to properly define a polynuclear system in which only some centers have angular momentum?
Thank you for your kind help in advance
R.