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A python-solver for Tanabe-Sugano and Energy-Correlation diagrams

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Python package CodeFactor DOI GitHub GitHub release (latest by date including pre-releases) PyPI PyPI - Python Version

TanabeSugano

A python-based Eigensolver for Tanabe-Sugano- & Energy-Correlation-Diagrams based on the original three proposed studies of Yukito Tanabe and Satoru Sugano for d2-d8 transition metal ions:

  1. On the Absorption Spectra of Complex Ions. I

    Yukito Tanabe, Satoru Sugano Journal of the Physical Society of Japan, 9, 753-766 (1954) DOI: 10.1143/JPSJ.9.753 https://journals.jps.jp/doi/10.1143/JPSJ.9.753

  2. On the Absorption Spectra of Complex Ions II

    Yukito Tanabe, Satoru Sugano Journal of the Physical Society of Japan, 9, 766-779 (1954) DOI: 10.1143/JPSJ.9.766 https://journals.jps.jp/doi/10.1143/JPSJ.9.766

  3. On the Absorption Spectra of Complex Ions, III The Calculation of the Crystalline Field Strength

    Yukito Tanabe, Satoru Sugano Journal of the Physical Society of Japan, 11, 864-877 (1956) DOI: 10.1143/JPSJ.11.864 https://journals.jps.jp/doi/10.1143/JPSJ.11.864

It provides:

  • Tanabe-Sugano- & Energy-Correlation-Diagrams plotted via matplotlib
  • Tanabe-Sugano- & Energy-Correlation-Diagrams exported as txt-file
  • Atomic-Termsymbols and their eigen-energies for a given 10Dq and oxidation state as exported table via prettytable
  • Set-up individuall C/B-ratios
  • Working with Slater-Condon-Parameters F2, F4 instead of Racah-Parameters B, C

The TanabeSugano-application can be installed and run:

    #via PyPi
    pip install TanabeSugano

    #via pip+git
    pip git+https://github.com/Anselmoo/TanabeSugano.git

    # Via local
    python setup.py install
    python -m tanabe

The options of the TanabeSugano-application are:

    python -m tanabe --help

    usage: __main__.py [-h] [-d D] [-Dq DQ] [-cut CUT] [-B B B] [-C C C] [-n N]
                   [-ndisp] [-ntxt] [-slater]

    optional arguments:
    -h, --help  show this help message and exit
    -d D        Number of unpaired electrons (default d5)
    -Dq DQ      10Dq crystal field splitting (default 10Dq = 8065 cm-)
    -cut CUT    10Dq crystal field splitting (default 10Dq = 8065 cm-)
    -B B B      Racah Parameter B and the corresponding reduction (default B = 860 cm- * 1.)
    -C C C      Racah Parameter C and the corresponding reduction (default C = 4.477*860 cm- * 1.)
    -n N        Number of roots (default nroots = 500)
    -ndisp      Plot TS-diagram (default = on)
    -ntxt       Save TS-diagram and dd energies (default = on)
    -slater     Using Slater-Condon F2,F4 parameter instead Racah-Parameter B,C (default = off)

Reference-Example for d6 for B = 860 cm- and C = 3850 cm-: alt text-1

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