PyPI 官网下载 | TanabeSugano-1.1.1.tar.gz

 [](https://www.codefactor.io/repository/github/anselmoo/tanabesugano) [](https://doi.org/10.5281/zenodo.4430571) [](https://github.com/Anselmoo/TanabeSugano/blob/master/LICENSE) [](https://github.com/Anselmoo/TanabeSugano/releases) # 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: ```console #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: ```console 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^-*: