ESEEM simulation

General forum for EasySpin: questions, how to's, etc.
Post Reply
sc262
User
Posts: 14
Joined: Thu Aug 13, 2015 3:35 am

ESEEM simulation

Post by sc262 »

Hello all,

I have just started doing ESEEM simulation. I have looked at examples on the website but few things I do not understand.

For the defined system, you have always used two components possibly Sys.A =[Aiso Adip], how is it different than the way we use in other functions, Sys.A =[Az Axy]

In addition, how can I get the value of Adip from my orca output file (attached)?

-----------------------------------------------------------
Nucleus 13P : A:ISTP= 31 I= 0.5 P=216.1834 MHz/au**3
Q:ISTP= 31 I= 0.5 Q= 0.0000 barn
-----------------------------------------------------------
Tensor is right-handed.

Raw HFC matrix (all values in MHz):
------------------------------
-64.5195 0.1875 2.9481
0.1875 -71.8101 -4.9936
2.9481 -4.9936 -64.6346

A(FC) -66.9881 -66.9881 -66.9881
A(SD) 6.5559 1.0660 -7.6219
---------- ---------- ----------
A(Tot) -60.4322 -65.9221 -74.6100 A(iso)= -66.9881
Orientation:
X 0.5421605 0.8256867 -0.1558959
Y -0.3301859 0.3799488 0.8640695
Z 0.7726831 -0.4169898 0.4786234

Thanks in advance.
Stefan Stoll
EasySpin Creator
Posts: 1041
Joined: Mon Jul 21, 2014 10:11 pm
Location: University of Washington

Re: ESEEM simulation

Post by Stefan Stoll »

Have a look at the Sys.A_ field in the spin system structure and at the function orca2easyspin.
Post Reply