Hello Tianlin, this is a bug - thanks for reporting! It will be fixed in the next bug fix release 6.0.5.
Search found 1056 matches
- Fri Aug 23, 2024 1:53 pm
- Forum: General forum
- Topic: Voigtian dispersion
- Replies: 1
- Views: 1099
- Wed Aug 21, 2024 10:31 am
- Forum: General forum
- Topic: GPU support for easyspin
- Replies: 1
- Views: 999
Re: GPU support for easyspin
EasySpin 6.0 does not support GPU, unfortunately.
- Thu Aug 01, 2024 9:40 pm
- Forum: General forum
- Topic: MS values in levelsplot
- Replies: 2
- Views: 1202
Re: MS values in levelsplot
Not directly, but it is possible to color the levels by their |mS| value, i.e. the magnitude of the expectation value of the spin operator S_zL, where zL is the lab z axis along the magnetic field. For this, use the option Opt.SlopeColor = true . Here is an example: clear, clc Sys.S = 7/2; Sys.D = 1...
- Tue Jul 30, 2024 11:49 am
- Forum: General forum
- Topic: Brace Indexing Error
- Replies: 1
- Views: 1004
Re: Brace Indexing Error
Your esfit
call is not correct. Use esfit(spc,@pepper,{Sys1,Exp,Opt},{SysVary1});
.
Also, SysVary1.gstraing
probably should be SysVary1.gStrain
.
- Tue Jul 23, 2024 10:19 pm
- Forum: General forum
- Topic: Import g and D tensors from CASSCF calculations
- Replies: 2
- Views: 1132
Re: Import g and D tensors from CASSCF calculations
Use the raw matrices for both g and D. ORCA reports them in the same frame, so they are consistent. There is no need to rotate them. If you want, you can change into the g eigenframe by diagonalizing g, but then you need to transform D into the g eigenframe as well. But this will have no effect on t...
- Tue Jul 23, 2024 10:16 pm
- Forum: General forum
- Topic: Manganese spectrum in a powdered sample
- Replies: 1
- Views: 967
Re: Manganese spectrum in a powdered sample
Including D strain (distribution of D values) with Sys.DStrain
will broaden these non-central transitions. See here.
- Tue Jul 23, 2024 10:14 pm
- Forum: General forum
- Topic: Restricting optimized parameters
- Replies: 1
- Views: 960
Re: Restricting optimized parameters
To achieve this, write your own simulation function, see the user guide on fitting . Use your own custom Sys fields for the exchange couplings, e.g. Sys.J12 and Sys.J13 , and then in the simulation function, set Sys.J = [Sys.J12 Sys.J13 Sys.J13] and call pepper . You can then vary Sys.J12 and Sys.J1...
- Fri Jul 19, 2024 2:58 pm
- Forum: Bugs
- Topic: esfit chili of TEMPOL with two components
- Replies: 1
- Views: 1917
Re: esfit chili of TEMPOL with two components
I don't have your experimental data to test esfit , but here is the chili simulation. In this particular case, the values for LLMK can be a lot smaller, which speeds up the simulation. The script demonstrates this. Of course, you need to carefully check this again if you change parameter values, but...
- Fri Jul 19, 2024 2:49 pm
- Forum: Bugs
- Topic: Another? bug with curry and soc
- Replies: 1
- Views: 885
Re: Another? bug with curry and soc
This is indeed a bug - EasySpin was mishandling situations with L=0. This for reporting! This is fixed now in version 6.0.4.
- Fri Jul 19, 2024 12:44 pm
- Forum: General forum
- Topic: G values seem off by a constant factor
- Replies: 3
- Views: 1276
Re: G values seem off by a constant factor
Daniel has identified the problem:
Code: Select all
sys.g=[7.09 4.31 4.19];
sys.S=5/2;
If you use S=5/2, you need to use a g value close to 2. If you use the effective g values, you need to use S=1/2.