Search found 186 matches

by katarkon
Tue Nov 07, 2023 1:28 am
Forum: General forum
Topic: Different Line Width for Different Transitions?
Replies: 6
Views: 7390

Re: Different Line Width for Different Transitions?

Take in mind that convspec uses pseudovoightian lineshape.

by katarkon
Fri Nov 03, 2023 12:00 am
Forum: General forum
Topic: Different Line Width for Different Transitions?
Replies: 6
Views: 7390

Re: Different Line Width for Different Transitions?

I think, the best way is using EasySpin lineshape functions like voigtian either lshape.

by katarkon
Thu Oct 26, 2023 3:03 am
Forum: General forum
Topic: Different Line Width for Different Transitions?
Replies: 6
Views: 7390

Re: Different Line Width for Different Transitions?

Yes, You should use separate outpun and 0 harmonic with zero linewidth. Follow each stick spectrum may be convoluted with the desired lineshape.

by katarkon
Tue Oct 17, 2023 11:03 pm
Forum: General forum
Topic: Simulating isotropic biradical spectra
Replies: 2
Views: 5756

Re: Simulating isotropic biradical spectra

Thansk. I've found the solution. It looks that all of the spins should be included in the spin system. The right code will be as follows:
Sys.S = [1/2 1/2];
Sys.Nucs='55Mn,55Mn,1H,1H';
Sys.A=[aMn 0; 0 aMn; aH 0; 0 aH];

It seems to work fine.

by katarkon
Tue Oct 17, 2023 2:41 am
Forum: General forum
Topic: Simulating isotropic biradical spectra
Replies: 2
Views: 5756

Simulating isotropic biradical spectra

Good day. I try to simulate isotropic spectrum having two equal radical centres with hyperfine splitting on one 55Mn and one 1H nuclei. The J (ee-coupling constant) should be comparable with aMn. However, the function pepper gives equal results relativeless of the J value. clear, clf aH=mt2mhz(2.5/1...
by katarkon
Sun Sep 10, 2023 11:11 pm
Forum: Bugs
Topic: Replacing conversion functions to unitconvert
Replies: 2
Views: 13246

Replacing conversion functions to unitconvert

In last development version all of convert functions (like mhz2mt) were replaced by unitconvert. It makes difficults to switch on new version. It should be better to keep obsolette functions as wrappers to new unitconvert (with corresponding warning).

by katarkon
Sun Sep 10, 2023 10:46 pm
Forum: Bugs
Topic: EasySpin expired
Replies: 7
Views: 12399

Re: EasySpin expired

Thank you. When should we expect the release of 6.0.x?

by katarkon
Thu Sep 07, 2023 10:48 pm
Forum: Bugs
Topic: Automatic definition of Exp.nPoints for esfit() function
Replies: 11
Views: 8993

Re: Automatic definition of Exp.nPoints for esfit() function

The problem is kept in dev53 version. It looks like esfit() send Exp structure 'as is' regardless checking of its parameters. Correspondingly, the mismatch on the number of datapoints occur because simulation function sets it to default value.

by katarkon
Wed Sep 06, 2023 2:30 am
Forum: General forum
Topic: Calculating Transition Energies
Replies: 6
Views: 8217

Re: Calculating Transition Energies

Here the plots of default diagonalization routhine.

fig1_.png
fig1_.png (13.21 KiB) Viewed 8068 times
fig2_.png
fig2_.png (13.21 KiB) Viewed 8068 times
by katarkon
Wed Sep 06, 2023 2:26 am
Forum: General forum
Topic: Calculating Transition Energies
Replies: 6
Views: 8217

Re: Calculating Transition Energies

Here the example demonstrating the problem. clear; Op.Threshold=0.001; Exp.mwFreq=9.65; Sys.g=gfree; Sys.A=mt2mhz([200 120]/10); Sys.Nucs='1H,1H'; Exp.Range=[0 20]; Exp.nPoints=256; B=linspace(Exp.Range(1),Exp.Range(2),Exp.nPoints); for i=1:numel(B) B0=[0 0 B(i)]; H = sham(Sys,B0); E(i,:)=eig(H,eye(...