adcc: Seamlessly connect your host program to ADC
Project description
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 four programs: PySCF, Psi4, VeloxChem and 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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If you use adcc, please cite our paper in WIREs Computational Molecular Science. A preprint can be found on HAL or on arXiv.
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