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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 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

Paper:
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.

Licence note

The adcc source code contained in this repository is released under the GNU General Public License v3 (GPLv3). This license does, however, not apply to the binary adccore.so file (on Linux) or adccore.dylib file (on macOS) distributed inside the folder /adcc/lib/ of the adcc release tarball. For its licensing terms, see LICENSE_adccore.

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Files for adcc, version 0.15.1
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