fodMC 1.2.2

Fermi-orbital descriptor Monte-Carlo

fodMC - Fermi-orbital descriptor Monte-Carlo

Installation

Using pip

$ pip3 install fodMC

or install locally

$ git clone https://gitlab.com/opensic/fodMC.git
$ cd fodMC
$ pip3 install -e .

The Python module is called fodmc.

Example

Download the CH₄ molecule as 3D mol file.
Afterwards, run the following Python script

from fodMC.pyfodmc import pyfodmc
from fodMC.pyfodmc.mol2fodmc import mol2fodmc

mol2fodmc('CH4.mol')
pyfodmc.get_guess('PyFLOSIC','CH4.xyz')

More 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 fodMC can create FODs for
any system, we do not recommend using
guesses for systems containing transition metals.