Hallo all,
is there a version planned to use EasySpin with OCTAVE?
Thanks for an answer!
Search found 3 matches
- Tue Feb 16, 2016 10:56 am
- Forum: General forum
- Topic: EasySpin and OCTAVE
- Replies: 1
- Views: 1933
- Fri Aug 21, 2015 2:38 am
- Forum: Bugs
- Topic: Problem with importing ORCA data
- Replies: 4
- Views: 4781
Re: Problem with importing ORCA data
Hello,
I attached the files in dmpoOH.zip
Have a nice Weekend!
Thanks
I attached the files in dmpoOH.zip
Have a nice Weekend!
Thanks
- Thu Aug 20, 2015 6:26 am
- Forum: Bugs
- Topic: Problem with importing ORCA data
- Replies: 4
- Views: 4781
Problem with importing ORCA data
Hello, I did a geometry optimization for the DMPO/OH adduct and calculated the spectroscopic parameters (g tensor, ....) with ORCA. When I read the data with "orca2easyspin()", I don't get the 1:2:2:1 lines. Perhaps there is a problem reading the multiplicity from ORCA into the SYS structu...