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#1 2016-05-09 09:45:00
- Kjell
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- Registered: 2016-05-09
- Posts: 2
EPR properties of organic biradicals?
Is it possible to calculate EPR properties of organic biradicals using Molcas? I have looked at the single_aniso module but cannot figure it out.
Best,
Kjell
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#2 2016-05-09 15:31:17
- niko
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- From: Marseille
- Registered: 2015-11-08
- Posts: 59
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Re: EPR properties of organic biradicals?
If you mean magnetic exchange coupling as defined by the isotropic Heisenberg Hamiltonian, hence it is just the energy difference between the singlet and triplet states (at a given geometry). Because these states are quasi-degenerate, you need to use a level of theory able to deal with that situation, eg MS-CASPT2 with a correct active space.
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#3 2016-05-09 16:00:43
- Kjell
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- Registered: 2016-05-09
- Posts: 2
Re: EPR properties of organic biradicals?
Thank you for the answer. What I am looking for specifically is g factor and zero field splitting parameters, i.e., D and E as outlined here: http://www4.ncsu.edu/~shultz/epr_overvi … ndberg.pdf
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#4 2016-05-09 17:20:59
- niko
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- From: Marseille
- Registered: 2015-11-08
- Posts: 59
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Re: EPR properties of organic biradicals?
Afaik, single_aniso deals with 1-center magnetic systems only
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