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adcc: Seamlessly connect your host program to ADC

Project description

adcc: Seamlessly connect your program to ADC

license pypi Documentation Travis DOI

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 even statically computed data can be easily achieved as well. For more details and installation instructions see the adcc documentation.

Citation

A preprint of our paper describing adcc 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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