Take in mind that convspec
uses pseudovoightian lineshape.
Search found 186 matches
- Tue Nov 07, 2023 1:28 am
- Forum: General forum
- Topic: Different Line Width for Different Transitions?
- Replies: 6
- Views: 7432
Re: Different Line Width for Different Transitions?
- Fri Nov 03, 2023 12:00 am
- Forum: General forum
- Topic: Different Line Width for Different Transitions?
- Replies: 6
- Views: 7432
Re: Different Line Width for Different Transitions?
I think, the best way is using EasySpin lineshape functions like voigtian
either lshape
.
- Thu Oct 26, 2023 3:03 am
- Forum: General forum
- Topic: Different Line Width for Different Transitions?
- Replies: 6
- Views: 7432
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.
- Tue Oct 17, 2023 11:03 pm
- Forum: General forum
- Topic: Simulating isotropic biradical spectra
- Replies: 2
- Views: 5809
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.
- Tue Oct 17, 2023 2:41 am
- Forum: General forum
- Topic: Simulating isotropic biradical spectra
- Replies: 2
- Views: 5809
Simulating isotropic biradical spectra
- Sun Sep 10, 2023 11:11 pm
- Forum: Bugs
- Topic: Replacing conversion functions to unitconvert
- Replies: 2
- Views: 13593
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).
- Sun Sep 10, 2023 10:46 pm
- Forum: Bugs
- Topic: EasySpin expired
- Replies: 7
- Views: 12737
Re: EasySpin expired
Thank you. When should we expect the release of 6.0.x?
- Thu Sep 07, 2023 10:48 pm
- Forum: Bugs
- Topic: Automatic definition of Exp.nPoints for esfit() function
- Replies: 11
- Views: 10863
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.
- Wed Sep 06, 2023 2:30 am
- Forum: General forum
- Topic: Calculating Transition Energies
- Replies: 6
- Views: 8264
Re: Calculating Transition Energies
Here the plots of default diagonalization routhine.
- Wed Sep 06, 2023 2:26 am
- Forum: General forum
- Topic: Calculating Transition Energies
- Replies: 6
- Views: 8264