Asymmetric g and A matrices are kept and used as defined in the spin system structure, they are not symmetrized by EasySpin.
Search found 1030 matches
- Fri Feb 09, 2024 10:04 am
- Forum: General forum
- Topic: Asymmetric g and A in EasySpin?
- Replies: 1
- Views: 1165
- Sun Sep 03, 2023 12:28 am
- Forum: General forum
- Topic: Running Easyspin with a user-defined Hamiltonian
- Replies: 2
- Views: 9435
Re: Running Easyspin with a user-defined Hamiltonian
It is currently not possible to do this.
What specific form does the Hamiltonian have that you would like to add? Is it formulated in terms of spin operators?
Maybe this can be added to EasySpin.
- Sun Sep 03, 2023 12:26 am
- Forum: General forum
- Topic: Curry / fitting magnetic data
- Replies: 1
- Views: 13263
Re: Curry / fitting magnetic data
You can write a custom simulation function that calls curry
several times, once for each temperature with the associated field values, and then return all the calculated values as a vector.
- Sun Sep 03, 2023 12:24 am
- Forum: General forum
- Topic: Some problems in simulating single crystal rotation pattern
- Replies: 8
- Views: 11934
Re: Some problems in simulating single crystal rotation pattern
Is this from the resfields_roadmap.m
example? There, rotN
is the rotation axis, expressed in the lab frame.
- Sun Sep 03, 2023 12:22 am
- Forum: General forum
- Topic: How to simulate Rhombograms in this literature
- Replies: 2
- Views: 6731
Re: How to simulate Rhombograms in this literature
- Sun Sep 03, 2023 12:04 am
- Forum: General forum
- Topic: The meaning of the two lines of command
- Replies: 1
- Views: 6218
Re: The meaning of the two lines of command
These do not look like EasySpin options.
- Sat Sep 02, 2023 11:58 pm
- Forum: General forum
- Topic: Two-component EDNMR simulations
- Replies: 1
- Views: 5156
Re: Two-component EDNMR simulations
It looks like the script (unlike most Easyspin functions) does not support the simultaneous simulation of two systems. Run the script with each system separately, and add the results.
- Sat Sep 02, 2023 11:57 pm
- Forum: General forum
- Topic: Simulations using perturbation theory are very different from spectrogram simulations using matrix diagonalization
- Replies: 1
- Views: 4600
Re: Simulations using perturbation theory are very different from spectrogram simulations using matrix diagonalization
For perturbation theory to be applicable, all interaction energies (zero-field splitting, hyperfine) have to be significantly smaller than the microwave energy. In your case, D in Sys.D
is 150 GHz, which is much larger than 9.8 GHz in Exp.mwFreq
, so perturbation theory is inapplicable here.
- Sat Sep 02, 2023 11:46 pm
- Forum: General forum
- Topic: fitting overmodulated spectra
- Replies: 1
- Views: 7064
Re: fitting overmodulated spectra
Please post your simulation script that doesn't work the way you want, so we can have a look and try to help.
- Sat Sep 02, 2023 11:44 pm
- Forum: Bugs
- Topic: cannot import data from orca output though orca2easyspin
- Replies: 2
- Views: 6721
Re: cannot import data from orca output though orca2easyspin
EasySpin 5.2.x does not support ORCA 5.0.x
Please use EasySpin 6 instead.