This is an initial library of BibTex references for the dftbplus_step plug-in for SEAMM,
generated automatically by the cookiecutter. You may wish to edit the first entry to correct some
of the information.

Add other references to the end of the file and add code in the plug-in to cite the references as
appropriate. This is done with code like this:

        self.references.cite(
            raw=self._bibliography['doi:10.1002/jcc.21224'],
            alias='packmol',
            module='packmol_step',
            level=1,
            note='The principle PACKMOL citation.'
        )

which is typically in the run() method of the plug-in.

The base node class in SEAMM automatically reads this list of references into a dictionary in
self._bibliography with the key being the key of the BibTex entry -- usually the name on the
first line of the entry after the 'article' or 'misc' (for software) keyword.

See the documentation for the Reference Handler for the other arguments to cite().

# End of initial comments #

# This is the citation for this plug-in, generated and used automatically.
# You might need to edit the author, address, etc. The month, year and version fields
# are automatically filled in with information about current version of the plug-in.
# This is handled in seamm/nody.py, the run() method.

@Misc{dftbplus_step,
	author = {Paul Saxe},
	title = {DFTB+ plug-in for SEAMM},
	month = {$month},
	year = {$year},
	organization = {The Molecular Sciences Software Institute (MolSSI)},
	url = {https://github.com/molssi-seamm/dftbplus_step },
	address = {Virginia Tech, Blacksburg, VA, USA},
	version = {$version}
}

@article{dftbplus,
    author = {Hourahine, B. and Aradi, B. and Blum, V. and Bonafé, F. and Buccheri, A. and Camacho, C. and Cevallos, C. and Deshaye, M. Y. and Dumitrică, T. and Dominguez, A. and Ehlert, S. and Elstner, M. and van der Heide, T. and Hermann, J. and Irle, S. and Kranz, J. J. and Köhler, C. and Kowalczyk, T. and Kubař, T. and Lee, I. S. and Lutsker, V. and Maurer, R. J. and Min, S. K. and Mitchell, I. and Negre, C. and Niehaus, T. A. and Niklasson, A. M. N. and Page, A. J. and Pecchia, A. and Penazzi, G. and Persson, M. P. and Řezáč, J. and Sánchez, C. G. and Sternberg, M. and Stöhr, M. and Stuckenberg, F. and Tkatchenko, A. and Yu, V. W.-z. and Frauenheim, T.},
    title = {DFTB+, a software package for efficient approximate density functional theory based atomistic simulations},
    journal = {The Journal of Chemical Physics},
    volume = {152},
    number = {12},
    pages = {124101},
    year = {2020},
    doi = {10.1063/1.5143190},
    URL = {https://doi.org/10.1063/1.5143190},
    eprint = {https://doi.org/10.1063/1.5143190}
}

@article{3ob:JCTC2013,
    author = {Gaus, Michael and Goez, Albrecht and Elstner, Marcus},
    title = {Parametrization and Benchmark of DFTB3 for Organic Molecules},
    journal = {Journal of Chemical Theory and Computation},
    volume = {9},
    number = {1},
    pages = {338-354},
    year = {2013},
    doi = {10.1021/ct300849w},
    note ={PMID: 26589037},
    URL = {https://doi.org/10.1021/ct300849w},
    eprint = {https://doi.org/10.1021/ct300849w}
}

@article{3ob:JCTC2014,
    author = {Gaus, Michael and Lu, Xiya and Elstner, Marcus and Cui, Qiang},
    title = {Parameterization of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological Applications},
    journal = {Journal of Chemical Theory and Computation},
    volume = {10},
    number = {4},
    pages = {1518-1537},
    year = {2014},
    doi = {10.1021/ct401002w},
    note ={PMID: 24803865},
    URL = {https://doi.org/10.1021/ct401002w},
    eprint = {https://doi.org/10.1021/ct401002w}
}

@article{3ob:JCTC2015-1,
    author = {Lu, Xiya and Gaus, Michael and Elstner, Marcus and Cui, Qiang},
    title = {Parametrization of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological Applications},
    journal = {The Journal of Physical Chemistry B},
    volume = {119},
    number = {3},
    pages = {1062-1082},
    year = {2015},
    doi = {10.1021/jp506557r},
    note = {PMID: 25178644},
    URL = {https://doi.org/10.1021/jp506557r},
    eprint = {https://doi.org/10.1021/jp506557r}
}

@article{3ob:JCTC2015-2,
    author = {Kubillus, Maximilian and Kubař, Tomáš and Gaus, Michael and Řezáč, Jan and Elstner, Marcus},
    title = {Parameterization of the DFTB3 Method for Br, Ca, Cl, F, I, K, and Na in Organic and Biological Systems},
    journal = {Journal of Chemical Theory and Computation},
    volume = {11},
    number = {1},
    pages = {332-342},
    year = {2015},
    doi = {10.1021/ct5009137},
    URL = {https://doi.org/10.1021/ct5009137},
    eprint = {https://doi.org/10.1021/ct5009137}
}

@article{xTB,
    author = {Bannwarth, Christoph and Caldeweyher, Eike and Ehlert, Sebastian and Hansen, Andreas and Pracht, Philipp and Seibert, Jakob and Spicher, Sebastian and Grimme, Stefan},
    title = {Extended tight-binding quantum chemistry methods},
    journal = {WIREs Computational Molecular Science},
    volume = {11},
    number = {2},
    pages = {e1493},
    keywords = {density functional tight-binding theory, multilevel quantum chemistry, semiempirical molecular orbital theory},
    doi = {https://doi.org/10.1002/wcms.1493},
    url = {https://wires.onlinelibrary.wiley.com/doi/abs/10.1002/wcms.1493},
    eprint = {https://wires.onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.1493},
    year = {2021}
}

@article{GFN1,
    author = {Grimme, Stefan and Bannwarth, Christoph and Shushkov, Philip},
    title = {A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1–86)},
    journal = {Journal of Chemical Theory and Computation},
    volume = {13},
    number = {5},
    pages = {1989-2009},
    year = {2017},
    doi = {10.1021/acs.jctc.7b00118},
    note ={PMID: 28418654},
    URL = {https://doi.org/10.1021/acs.jctc.7b00118},
    eprint = {https://doi.org/10.1021/acs.jctc.7b00118}
}

@article{GFN2,
    author = {Bannwarth, Christoph and Ehlert, Sebastian and Grimme, Stefan},
    title = {GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions},
    journal = {Journal of Chemical Theory and Computation},
    volume = {15},
    number = {3},
    pages = {1652-1671},
    year = {2019},
    doi = {10.1021/acs.jctc.8b01176},
    note ={PMID: 30741547},
    URL = {https://doi.org/10.1021/acs.jctc.8b01176},
    eprint = {https://doi.org/10.1021/acs.jctc.8b01176}
}

@Article{IPEA1,
    author = {Ásgeirsson, Vilhjálmur and Bauer, Christoph A. and Grimme, Stefan},
    title  = {Quantum chemical calculation of electron ionization mass spectra for general organic and inorganic molecules},
    journal  = {Chem. Sci.},
    year  = {2017},
    volume  = {8},
    issue  = {7},
    pages  = {4879-4895},
    publisher  = {The Royal Society of Chemistry},
    doi  = {10.1039/C7SC00601B},
    url  = {http://dx.doi.org/10.1039/C7SC00601B}
}
