adcc: Seamlessly connect your program to ADC

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adcc (ADC-connect) is a Python-based framework for calculating molecular spectra and electronically excited states with the algebraic-diagrammatic construction (ADC) approach.

Arbitrary host programs may be used to supply a self-consistent field (SCF) reference to start off the ADC calculation. Currently, adcc comes with ready-to-use interfaces to different SCF programs like PySCF and Psi4. Adding other SCF codes or starting a calculation from statically computed data can be easily achieved.

Installation

From PyPI:

pip install adcc

From conda-forge:

conda install adcc -c conda-forge

Local development version:

git clone git@github.com:adc-connect/adcc.git
cd adcc
pip install -e .[dev]

For documentation or more detailed installation instructions you might want to have a look at the adcc documentation.

Citation

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If you use adcc, please cite our paper in WIREs Computational Molecular Science. A preprint can be found on HAL or on arXiv.