Search found 3 matches
- Tue Aug 06, 2019 2:11 am
- Forum: General forum
- Topic: Ax and Ay "interchanging" in calulation
- Replies: 1
- Views: 1506
Ax and Ay "interchanging" in calulation
Hi, I don't know if this is actually an easpspin question, but I hope someone might be able to help with it. I am having some problems in understanding my results after calculating EPR parameters with B3LYP and PBE0 in orca and analyzing them using easyspin and I hope someone can help me understandi...
- Mon May 06, 2019 5:40 am
- Forum: General forum
- Topic: How does easyspin give A-values?
- Replies: 2
- Views: 1537
Re: How does easyspin give A-values?
Thank you!
- Wed Mar 27, 2019 6:17 am
- Forum: General forum
- Topic: How does easyspin give A-values?
- Replies: 2
- Views: 1537
How does easyspin give A-values?
Hi, I am sorry for this basic question, but I am new to using both easyspin and looking at EPR parameters. I have done some calulations of EPR parameters in orca and I am now looking at the A-values and I see that orca and easyspin gives them to me in different orders. In the orca output file this i...