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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2021-01-29 23:31:59
- MBernbeck
- Member
- From: UC San Diego
- Registered: 2020-10-19
- Posts: 2
How to fit the exchange coupling using POLY_ANISO outputs
Hi everyone!
I'm relatively new to computational methods. I was fortunate enough to have a more senior graduate student guide me through the SINGLE_ANISO module, and I've gotten some great direction toward using the POLY_ANISO module from both this post (https://molcasforum.univie.ac.at/viewtopic.php?id=612) and this guide (https://chem.kuleuven.be/en/research/qc … iso_manual).
However, though I am aware how to set up several successive runs with different input exchange coupling values (for highly anisotropic lanthanide ions), throughout the literature I haven't yet been able to find how these J values were fit between calculated and experimental susceptibility measurements. By what method do users typically use the multiple POLY_ANISO outputs to fit the exchange coupling (given an explicitly calculated dipolar interaction as well).
Thank you for your help!
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#2 2021-04-07 21:09:57
- MBernbeck
- Member
- From: UC San Diego
- Registered: 2020-10-19
- Posts: 2
Re: How to fit the exchange coupling using POLY_ANISO outputs
Thus far, I have been using the outputs of several exchange parameters, comparing their standard deviation from experimental ChiT data (using TEXP), and manually setting new intervals to do calculations within the region with the smallest residual.
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