[CP2K-user] [CP2K:17204] Understanding the &BS section

[Krack Matthias (PSI)]

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

From: "cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of ASSIDUO Network <lenardcarroll27 at gmail.com>
Reply to: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Date: Wednesday, 22 June 2022 at 12:51
To: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Subject: Re: [CP2K:17204] Understanding the &BS section

Just an oxygen molecule, computing a triplet state.
On Wednesday, June 22, 2022 at 10:22:56 AM UTC+2 Matthias Krack wrote:
Hi Lenard

The overall multiplicity of the system is defined with the MULTIPLCITY<https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/DFT.html#MULTIPLICITY> 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

From: "cp... at googlegroups.com" <cp... at googlegroups.com> on behalf of ASSIDUO Network <lenardc... at gmail.com>
Reply to: "cp... at googlegroups.com" <cp... at googlegroups.com>
Date: Wednesday, 22 June 2022 at 09:50
To: "cp... at googlegroups.com" <cp... at googlegroups.com>
Subject: [CP2K:17201] Understanding the &BS section

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
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