adcc: Seamlessly connect your host program to ADC
Project description
adcc: Seamlessly connect your program to ADC
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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| Filename, size | File type | Python version | Upload date | Hashes |
|---|---|---|---|---|
| Filename, size adcc-0.13.2.tar.gz (16.3 MB) | File type Source | Python version None | Upload date | Hashes View hashes |
