Looking more into this, the reason for EasySpin's failure to determine the correct symmetry is that the magnitude of the tensor is so small compared to the microwave frequency. We'll fix this.
Search found 1030 matches
- Wed Mar 27, 2024 10:43 pm
- Forum: General forum
- Topic: explicit A-matrix for saffron ENDOR simulations
- Replies: 4
- Views: 5839
- Wed Mar 27, 2024 3:52 pm
- Forum: General forum
- Topic: explicit A-matrix for saffron ENDOR simulations
- Replies: 4
- Views: 5839
Re: explicit A-matrix for saffron ENDOR simulations
It could be that the automatic grid symmetry determination is failing in this case.
Try setting Opt.GridSymmetry = 'D2h'
or Opt.GridSymmetry = 'Ci'
and look if this eliminates the difference.
- Wed Mar 27, 2024 3:29 pm
- Forum: General forum
- Topic: orca2easyspin cannot access output file
- Replies: 3
- Views: 5695
Re: orca2easyspin cannot access output file
It looks like EasySpin/MATLAB cannot locate your file. Maybe you are in the wrong folder? Also, make sure that your property file ends in _property.txt
.
In current ORCA 5 versions, the txt-based property file is quite buggy, so I recommend using the main output file instead.
- Wed Mar 27, 2024 3:17 pm
- Forum: General forum
- Topic: Baseline correction
- Replies: 3
- Views: 10526
Re: Baseline correction
With 6.0.0-dev.x, you can specify the region to include in the baseline fit. in your case, I would exclude the regions 100-200 and 300-400 mT. That should give you a better baseline.
- Tue Mar 26, 2024 10:44 pm
- Forum: General forum
- Topic: Pepper and separate output
- Replies: 3
- Views: 5160
Re: Pepper and separate output
No. You'll have to do that partial summation manually.
- Tue Mar 26, 2024 10:43 pm
- Forum: General forum
- Topic: error dot indexing
- Replies: 3
- Views: 5667
Re: error dot indexing
The dot syntax is a bit more readable in my opinion than struct
with lots of name-value arguments.
To make sure you start with an empty structure when using the dot syntax, start with Sys = struct;
. This initializes Sys
to an empty structure without any fields.
- Tue Mar 26, 2024 10:40 pm
- Forum: Bugs
- Topic: Potential bug with curry soc
- Replies: 2
- Views: 7491
Re: Potential bug with curry soc
Can you please check if this problem still exists in the latest 6.0.0-dev.x version? If yes, please post an updated script, and we'll look into it.Thanks!
- Tue Mar 26, 2024 10:38 pm
- Forum: Bugs
- Topic: usage of Options output
- Replies: 1
- Views: 509
Re: usage of Options output
If you are using version 5.2.x, use Opt.Output = 'separate'
. If you are using version 6, use Opt.separate = 'transitions';
- Tue Mar 26, 2024 10:37 pm
- Forum: Bugs
- Topic: Automatic definition of Exp.nPoints for esfit() function
- Replies: 11
- Views: 10867
Re: Automatic definition of Exp.nPoints for esfit() function
Can you please provide an example where you experience this problem? As is, esfit
sets Exp.nPoints
to match the number of datapoints, but only if Exp.nPoints
is not already set. If the set value of Exp.nPoints
provided to esfit
doesn't match the number of datapoints, an error is issued.
- Tue Mar 26, 2024 10:31 pm
- Forum: Bugs
- Topic: EasySpin expired
- Replies: 7
- Views: 12738
Re: EasySpin expired
In the next few weeks.