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#1 2023-08-08 18:34:03
- MBeltran747
- Member
- From: USA
- Registered: 2023-08-08
- Posts: 3
Magnetic Dipole Transitions
Hello everyone,
I'm trying to reproduce the UV-vis of a [NdCl6]3- system. Since I'm using symmetry, all the electric dipole transitions are zero, and I only observe some contributions from the electric quadrupolar transitions. I was wondering if there is a way to ask for magnetic dipole transitions in the RASSI module.
Best
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#2 2023-08-08 20:23:36
- MBeltran747
- Member
- From: USA
- Registered: 2023-08-08
- Posts: 3
Re: Magnetic Dipole Transitions
I was reading the OpenMolcas paper (https://pubs.acs.org/doi/epdf/10.1021/acs.jctc.9b00532) where it's said that the first-order term of the multipole expansion is associated with electric quadrupole and magnetic dipole interactions. I assume that the values that I see from the TDM Mltpl 2, comp 1-6 include the magnetic contributions. Now my questions is: is there any way to separate these 2 contributions (electric quadrupole and magnetic dipole)?
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#3 2023-08-29 10:14:13
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,203
Re: Magnetic Dipole Transitions
Does "QIAll ; QIPrint = 0.0" give you what you want?
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