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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2021-04-26 22:14:25
- amanuv
- Member
- Registered: 2019-05-07
- Posts: 12
How to obtain Electronic level for an isotopes based complex?
Hi everyone,
I have Ln-based complex, where Ln3+ is coordinated with an isotopes of Oxygen i.e. atomic mass 18 amu.
Is it possible to perform standard Electronic structure calculations, i.e. &RASSCF, &RASSI and &single_aniso for such complexes to obtain electronic energy level?
Thanks in advance
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#2 2021-04-27 08:20:33
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: How to obtain Electronic level for an isotopes based complex?
You can specify isotopes in Gateway (keyword ISOTOPES), but that will only affect properties that depend on the mass: frequencies, velocities (Dynamix), nuclear size if using finite nucleus model, center of mass...
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