Python Fermi-orbital descriptor Monte-Carlo (PyfodMC)
Project description
PyfodMC - Python Fermi-orbital descriptor Monte-Carlo
Installation
Using pip
$ pip3 install PyfodMC
or install locally
$ git clone https://gitlab.com/opensic/PyfodMC.git
$ cd PyfodMC
$ pip3 install -e .
Examples can be found in the examples folder.
Citation
For publications, please consider citing the following articles
-
Interpretation and automatic generation of Fermi-orbital descriptors
S. Schwalbe et al., J. Comput. Chem. 40, 2843-2857, 2019 -
Chemical bonding theories as guides for self-interaction corrected solutions: multiple local minima and symmetry breaking
K. Trepte, S. Schwalbe, S. Liebing, W. T. Schulze, J. Kortus, H. Myneni, A. V. Ivanov, and S. Lehtola
arXiv e-prints, Subject: Computational Physics (physics.comp-ph), 2021, arXiv:2109.08199
J. Chem. Phys., vol. 155, no. 22, p. 224109, 2021 -
Why the energy is sometimes not enough - A dive into self-interaction corrected density functional theory
S. Liebing, K. Trepte, and S. Schwalbe
arXiv e-prints, Subject: Chemical Physics (physics.chem-ph); Computational Physics (physics.comp-ph), 2022, arXiv:2201.11648
ATTENTION
While the PyfodMC can create FODs for
any system, we do not recommend using
guesses for systems containing transition metals.
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