Molcas Forum

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

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,203

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...