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README.md

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adcc: Seamlessly connect your program to ADC

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Installation

adcc (ADC-connect) is a python-based framework for performing the calculation of molecular spectra and electronically excited states based upon 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 four programs, namely pyscf, psi4, VeloxChem or molsturm. Adding other SCF codes or starting a calculation from statically computed data can be easily achieved.

Try adcc in your browser at https://try.adc-connect.org or take a look at the adcc documentation for more details and installation instructions.

Citation

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Code: DOI

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