Search found 22 matches
- Thu Jan 30, 2025 1:00 pm
- Forum: General forum
- Topic: Steven's operators acting on L: Interpretation of parameters
- Replies: 1
- Views: 14998
Steven's operators acting on L: Interpretation of parameters
- Wed Apr 17, 2024 2:30 pm
- Forum: General forum
- Topic: Assistance Required in Defining Spin for a Metal Radical System in Easyspin
- Replies: 3
- Views: 6677
Re: Assistance Required in Defining Spin for a Metal Radical System in Easyspin
You system has two spin entities, a s=2 and an s=1/2, but Sys.nucs and Sys.A has three entries. That does not match - only one nucleus can be associated with each spin centre.
- Sat Apr 13, 2024 4:00 am
- Forum: General forum
- Topic: Optimising simulations to match data from non-standard setups
- Replies: 1
- Views: 5006
Optimising simulations to match data from non-standard setups
- Fri Apr 12, 2024 2:51 am
- Forum: General forum
- Topic: Assistance Required in Defining Spin for a Metal Radical System in Easyspin
- Replies: 3
- Views: 6677
Re: Assistance Required in Defining Spin for a Metal Radical System in Easyspin
If each ligand has one electron delocalised across its pi system, you simply model by a single s=1/2. So one s = 3/2 and three s=1/2 in total.
- Fri Mar 15, 2024 6:50 am
- Forum: General forum
- Topic: Spatial dependence of dipolar interaction?
- Replies: 2
- Views: 5803
Spatial dependence of dipolar interaction?
- Tue Jan 30, 2024 9:05 am
- Forum: General forum
- Topic: User-defined Hamiltonian algorithm for "curry"
- Replies: 1
- Views: 5336
Re: User-defined Hamiltonian algorithm for "curry"
Problem solved
- Sun Jan 28, 2024 3:23 am
- Forum: General forum
- Topic: User-defined Hamiltonian algorithm for "curry"
- Replies: 1
- Views: 5336
User-defined Hamiltonian algorithm for "curry"
- Wed Nov 22, 2023 9:05 am
- Forum: General forum
- Topic: Seeking suggestions to fit EPR spectrum of a Fe(III) complex having both high-spin and low-spin components
- Replies: 3
- Views: 9767
Re: Seeking suggestions to fit EPR spectrum of a Fe(III) complex having both high-spin and low-spin components
- Tue Nov 21, 2023 7:30 am
- Forum: General forum
- Topic: Seeking suggestions to fit EPR spectrum of a Fe(III) complex having both high-spin and low-spin components
- Replies: 3
- Views: 9767
Re: Seeking suggestions to fit EPR spectrum of a Fe(III) complex having both high-spin and low-spin components
It looks like your fit has at a quite hefty baseline correction. Does the problem persist without baseline, or if the baseline is restricted to a constant?
- Fri Nov 03, 2023 2:04 am
- Forum: General forum
- Topic: Different Line Width for Different Transitions?
- Replies: 6
- Views: 15794
Re: Different Line Width for Different Transitions?
Thank you once again! I was not aware these features were built into Easyspin. I even found 'convspec' which produces the line shape and does the convolution all in one line.