[CP2K-user] [CP2K:12608] Ideal and single determinant S**2

[hut... at chem.uzh.ch]

Hi

Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory
Attila Bangha Szabo, Neil S. Ostlund

See equations (2.271) and (2.272)

estimated S^2 expectation values for single determinant wavefunctions.

regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Elham M.Goliaei" 
Sent by: cp... at googlegroups.com
Date: 12/06/2019 02:35PM
Subject: [CP2K:12608] Ideal and single determinant S**2

Dear all,

    I have done geometry optimization using cp2k, I started by low spin configuration for Co(2+). According to below, my DFT section includes:
 
    &DFT
    LSD
    MULTIPLICITY 2
    RELAX_MULTIPLICITY 0.01
    ....
and I have just defined BS section for Co atom as below:

     &BS
        &ALPHA
          NEL +4 -2
          L 2 0
          N 3 4
        &END ALPHA
        &BETA 
          NEL +1 -2
          L 2 0
          N 3 4
        &END BETA 
      &END BS

 I noticed these values in the output:

Integrated absolute spin density  :                               2.7865063578
Ideal and single determinant S**2 :                    0.750000       1.647620

Can I have some explanation regarding "Ideal and single determinant S**2" values?

Best regards,
Elham



  
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