dyson-orca-tools

Python-based tool for computing Dyson orbitals from CASCI and CASSCF wavefunctions generated by the ORCA quantum chemistry package. It parses ORCA’s JSON-formatted wavefunction outputs to extract and process the relevant one-electron transition amplitudes.

Installation

To install the dyson-orca-tools package, follow these steps:

git clone https://github.com/AndresOrtegaGuerrero/dyson-orca-tools.git
cd dyson-orca-tools
pip install -e .

Usage

dyson_orca_tools -i initial.json -f final.json -p params.json

params.json should be a json file with the information containing the spin CI coefficients

Sample input

{
  "parameters": {
    "initial": {
      "nelc": 4,
      "norb": 4,
      "mult": 1,
      "charge": 0,
      "spin_ci": {
        "[2200]": 0.957520133,
        "[2020]": -0.224387606,
        "[dduu]": -0.018039314,
        "[dudu]": -0.066820934,
        "[uddu]": 0.084860248,
        "[duud]": 0.084860248,
        "[udud]": -0.066820934,
        "[uudd]": -0.018039314,
        "[0202]": -0.063982267
      }
    },
    "final": {
      "nelc": 5,
      "norb": 4,
      "mult": 2,
      "charge": -1,
      "spin_ci": {
        "[02u2]": -0.051431580,
        "[du2u]": 0.055430255,
        "[ud2u]": -0.061033518,
        "[uu2d]": 0.005603263,
        "[20u2]": -0.052026571,
        "[22u0]": 0.993890846
      }
    }
  }
}

🧪 ORCA Instructions

To extract the required data from your CASSCF or CASCI calculations in ORCA, you must use the utility program orca_2json.

This tool converts ORCA wavefunction files into structured .json format for downstream processing.

🔧 Configuration File

You can create a basename-dependent configuration file, named:

BaseName.json.conf

📌 Notes

Replace BaseName with the actual name of your ORCA Basename described in your input (e.g., mol.gbw → mol.json.conf)

This file tells orca_2json which parts of the wavefunction to extract. You must include the molecular orbital coefficients and the overlap matrix.

Here is a recommended configuration:

{
  "MOCoefficients": true,
  "Basisset": true,
  "MullikenCharge": false,
  "LoewdinCharge": false,
  "1elIntegrals": ["S"],
  "JSONFormats": ["json"]
}

After that you can obtain json file from the calculations

orca_2json mol.gbw

Contact

If you have any questions or suggestions, feel free to reach out:

• Authors: Andres Ortega-Guerrero, Gonçalo Catarina
• Email: andres.ortega-guerrero@empa.ch , goncalo.catarina@empa.ch