Understanding the &BS section

[ASSIDUO Network]

Hi there, I was going through the &BS ALPHA and BETA sections, and I don't really understand how to set up a spin polarized triplet state from these sections. I checked some tutorials available and some questions asked here, and I am still confused. Can someone point me to some literature to read to figure it out or explain it to me?

Kind regards,

Lenard

[Krack Matthias (PSI)]

Hi Lenard

 

The overall multiplicity of the system is defined with the MULTIPLCITY keyword. The &BS section can be used in addition to obtain an improved initial electronic density guess or to preset a desired atomic magnetization, i.e. a specific d or f orbital occupation pattern, e.g. for first-row transition metal atoms or for lanthanides and actinides. Can you give an explicit example for the type of system you want to setup?

 

Matthias

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[ASSIDUO Network]

Just an oxygen molecule, computing a triplet state.

[Krack Matthias (PSI)]

Well, then no need for a &BS section, just set MULTIPLICTY 3.

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