June 25, 2026 Software Open Access

Pospiech, Solveig; Gericke, Robert

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{
  "@context": "https://schema.org/", 
  "creator": [
    {
      "@type": "Person", 
      "@id": "https://orcid.org/0000-0003-2727-2375", 
      "name": "Pospiech, Solveig"
    }, 
    {
      "@type": "Person", 
      "@id": "https://orcid.org/0000-0003-4669-0206", 
      "name": "Gericke, Robert"
    }
  ], 
  "license": "https://creativecommons.org/licenses/by/4.0/legalcode", 
  "inLanguage": {
    "alternateName": "eng", 
    "@type": "Language", 
    "name": "English"
  }, 
  "version": "0.0.1", 
  "keywords": [
    "python", 
    "condon", 
    "quantum chemistry"
  ], 
  "@type": "SoftwareSourceCode", 
  "@id": "https://doi.org/10.14278/rodare.4736", 
  "url": "https://rodare.hzdr.de/record/4736", 
  "name": "SplitFit - a Python package for parameter fitting in quantum chemical calculations", 
  "datePublished": "2026-06-25", 
  "description": "<p># SplitFit</p>\n\n<p>**Version:** This version of SplitFit was published as used to calculate the values for the publication of</p>\n\n<p>Till Sawallisch, Dennis Gr&ouml;dler, Adrian N&auml;der, Clara L. Silva, Peter Kaden, Michael Patzschke, Lucia Amidani, Kristina O. Kvashnina, Solveig Pospiech, Jan van Leusen, Moritz Schmidt, Thorsten Stumpf and Robert Gericke, Hexa-Coordinate Actinide(IV) Compounds: Benchmark Complexes for Magnetism and Electronic Structure Analysis, 2026.</p>\n\n<p><br>\n## Introduction</p>\n\n<p>SplitFit is a Python package for parameter fitting in quantum chemical calculations, specifically designed to optimize fitting of ligand field parameters obtained from CONDON 3. The package uses a combination of Quasi-Monte Carlo (method Sobol) sampling and iterative refinement to find optimal parameter combinations that minimize the difference between calculated and experimental energy levels.</p>\n\n<p>The core workflow involves:</p>\n\n<p>1. Running quantum chemistry calculations via CONDON 3</p>\n\n<p>2. Sampling parameter space using low-discrepancy Sobol sequences</p>\n\n<p>3. Iteratively refining parameter ranges based on best-matching results</p>\n\n<p><br>\n## Sampling Methods&nbsp; - Quasi-Monte Carlo (Sobol Sequences)</p>\n\n<p>SplitFit uses **Sobol sequences** as the primary sampling method for exploring the parameter space. Sobol sequences are a type of **low-discrepancy sequence** that provides more uniform coverage of the parameter space compared to pseudo-random sampling.</p>\n\n<p><br>\n## Input File Format</p>\n\n<p>The input file (`input.txt`) uses a simple text-based format with sections separated by `--end--` markers. Lines starting with `#` are treated as comments.</p>\n\n<p>### Example `input.txt`</p>\n\n<p>```text<br>\nFITINPUT<br>\nsize_sampling: 8100<br>\nfit_loops: 10<br>\nfit_ratio: 0.7<br>\nfit_threshold: 10</p>\n\n<p>--end--</p>\n\n<p># here are some comments</p>\n\n<p>BKQ</p>\n\n<p>Bkq, lower_limit, upper_limit<br>\nB20,&nbsp; 2480, 2884<br>\nB40,&nbsp; 4558, 5507<br>\nB44,&nbsp; 3214, 3814<br>\nB60,&nbsp; 6806, 8173<br>\nB64, -8665, -7851</p>\n\n<p>--end--</p>\n\n<p>ENERGYLEVEL</p>\n\n<p>&nbsp; &nbsp;0.00<br>\n&nbsp;676.56<br>\n&nbsp;988.76<br>\n1138.46&nbsp;<br>\n1345.10&nbsp;<br>\n1569.05<br>\n2413.42<br>\n2548.75&nbsp;<br>\n2630.14</p>\n\n<p>--end--<br>\n```</p>\n\n<p><br>\n## Configuration</p>\n\n<p>### Config File (`config.yaml`)</p>\n\n<p>```yaml<br>\npaths:<br>\n&nbsp; input_data: &quot;data/input.txt&quot;&nbsp; &nbsp; &nbsp; # Path to your input.txt file<br>\n&nbsp; condon_files: &quot;data/&quot;&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;# Directory containing Condon files and QMC schemes<br>\n```</p>\n\n<p><br>\n## Output Files</p>\n\n<p>After running, the following files are generated in the `condon_files` directory:</p>\n\n<p>| File | Description |<br>\n|------|-------------|<br>\n| `BXX_output_XX_orig.dat` | All results from iteration XX (unsorted) |<br>\n| `BXX_output_XX.dat` | Sorted results for iteration XX (top % only) |<br>\n| `bkq_summary_XX.csv` | Summary statistics with refined parameter ranges for next iteration |</p>\n\n<p><br>\n## Workflow Diagram</p>\n\n<p>```<br>\n\u250c\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2510<br>\n\u2502&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; Configuration Load&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; \u2502<br>\n\u2502&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;(config.yaml &rarr; paths_from_config)&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; \u2502<br>\n\u2514\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2518<br>\n&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; \u2502<br>\n&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; \u25bc<br>\n\u250c\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2510<br>\n\u2502&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; Input File Parsing&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; \u2502<br>\n\u2502&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;(input.txt &rarr; fitinput, BKQ_ranges, energylevels)&nbsp; &nbsp; &nbsp;\u2502<br>\n\u2514\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2518<br>\n&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; \u2502<br>\n&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; \u25bc<br>\n\u250c\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2510<br>\n\u2502&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; Initial Condon Run&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; \u2502<br>\n\u2502&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; (Generate fort.* files)&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;\u2502<br>\n\u2514\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2518<br>\n&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; \u2502<br>\n&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; \u25bc<br>\n\u250c\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2510<br>\n\u2502&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;QMC Sampling Setup&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;\u2502<br>\n\u2502&nbsp; &nbsp; (Load Sobol sequence, map to filtered parameter ranges)&nbsp; &nbsp;\u2502<br>\n\u2514\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2518<br>\n&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; \u2502<br>\n&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; \u25bc<br>\n\u250c\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2510<br>\n\u2502&nbsp; &nbsp; &nbsp;\u250c\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2510&nbsp; &nbsp; &nbsp; \u2502<br>\n\u2502&nbsp; &nbsp; &nbsp;\u2502&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; FITTING LOOP (fit_loops)&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;\u2502&nbsp; &nbsp; &nbsp; \u2502<br>\n\u2502&nbsp; &nbsp; &nbsp;\u251c\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2524&nbsp; &nbsp; &nbsp; \u2502<br>\n\u2502&nbsp; &nbsp; &nbsp;\u2502&nbsp; For each sample (size_sampling):&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;\u2502&nbsp; &nbsp; &nbsp; \u2502<br>\n\u2502&nbsp; &nbsp; &nbsp;\u2502&nbsp; &nbsp; 1. Get Bxx from QMC&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; \u2502&nbsp; &nbsp; &nbsp; \u2502<br>\n\u2502&nbsp; &nbsp; &nbsp;\u2502&nbsp; &nbsp; 2. Update BWYBIN.DAT&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;\u2502&nbsp; &nbsp; &nbsp; \u2502<br>\n\u2502&nbsp; &nbsp; &nbsp;\u2502&nbsp; &nbsp; 3. Clear old fort files&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; \u2502&nbsp; &nbsp; &nbsp; \u2502<br>\n\u2502&nbsp; &nbsp; &nbsp;\u2502&nbsp; &nbsp; 4. Run Condon&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; \u2502&nbsp; &nbsp; &nbsp; \u2502<br>\n\u2502&nbsp; &nbsp; &nbsp;\u2502&nbsp; &nbsp; 5. Extract SQX and energy levels&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;\u2502&nbsp; &nbsp; &nbsp; \u2502<br>\n\u2502&nbsp; &nbsp; &nbsp;\u2514\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2518&nbsp; &nbsp; &nbsp; \u2502<br>\n\u2502&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; \u2502&nbsp; &nbsp; &nbsp; \u2502<br>\n\u2502&nbsp; &nbsp; &nbsp;Normalize: sqx_norm + energy_norm&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;\u2502&nbsp; &nbsp; &nbsp; \u2502<br>\n\u2502&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; \u2502&nbsp; &nbsp; &nbsp; \u2502<br>\n\u2502&nbsp; &nbsp; &nbsp;Score = fit_ratio &times; sqx_norm + (1-fit_ratio) &times; energy_norm \u2502<br>\n\u2502&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; \u2502&nbsp; &nbsp; &nbsp; \u2502<br>\n\u2502&nbsp; &nbsp; &nbsp;Sort and select top fit_threshold%&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; \u2502&nbsp; &nbsp; &nbsp; \u2502<br>\n\u2502&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; \u2502&nbsp; &nbsp; &nbsp; \u2502<br>\n\u2502&nbsp; &nbsp; &nbsp;Write: BXX_output_XX.dat, bkq_summary_XX.csv&nbsp; &nbsp; &nbsp; &nbsp;\u2502&nbsp; &nbsp; &nbsp; \u2502<br>\n\u2502&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; \u2502&nbsp; &nbsp; &nbsp; \u2502<br>\n\u2502&nbsp; &nbsp; &nbsp;Refine ranges for next iteration&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;\u2502&nbsp; &nbsp; &nbsp; \u2502<br>\n\u2502&nbsp; &nbsp; &nbsp;\u2514\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2518&nbsp; &nbsp; &nbsp; \u2502<br>\n\u2514\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2518<br>\n&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; \u2502<br>\n&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; \u25bc<br>\n\u250c\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2510<br>\n\u2502&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;Complete&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;\u2502<br>\n\u2502&nbsp; &nbsp; &nbsp; &nbsp; (Use bkq_summary_XX.csv for next run or analysis)&nbsp; &nbsp; \u2502<br>\n\u2514\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2500\u2518<br>\n```</p>\n\n<p>## Dependencies</p>\n\n<p>- Python &ge; 3.8<br>\n- NumPy<br>\n- Pandas<br>\n- PyYAML</p>\n\n<p><br>\n## License</p>\n\n<p>This software is provided for academic use. Please cite the relevant publications when using this code in your research:</p>\n\n<p>- **SplitFit:** Pospiech &amp; Gericke, 2026</p>\n\n<p>- **Condon:** Speldrich et al. *Journal of Computational Chemistry*, 2017 DOI: [10.1002/jcc.25389](https://doi.org/10.1002/jcc.25389)</p>\n\n<p><br>\n## Contact For questions regarding this package, please refer to the original publication:</p>\n\n<p>Till Sawallisch, Dennis Gr&ouml;dler, Adrian N&auml;der, Clara L. Silva, Peter Kaden, Michael Patzschke, Lucia Amidani, Kristina O. Kvashnina, Solveig Pospiech, Jan van Leusen, Moritz Schmidt, Thorsten Stumpf and Robert Gericke, Hexa-Coordinate Actinide(IV) Compounds: Benchmark Complexes for Magnetism and Electronic Structure Analysis, 2026.</p>", 
  "sameAs": [
    "https://www.hzdr.de/publications/Publ-43560"
  ], 
  "identifier": "https://doi.org/10.14278/rodare.4736"
}