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CITATION
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CITATION
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If you use ERKALE in a scientific publication, please cite the software as
S. Lehtola, ERKALE -- HF/DFT from Hel (2013), http://erkale.googlecode.com.
Furthermore, there is an article detailing how ERKALE operates and
what kinds of calculations it can be used for. Please cite this work
as well.
J. Lehtola et al., "ERKALE -- A flexible program package for x-ray
properties of atoms and molecules", J. Comp. Chem. 33, 1572 (2012).
Additionally:
* if you calculate electron momentum densities or Compton profiles
with ERKALE, please cite the used algorithms
J. Lehtola et al., "Calculation of isotropic Compton profiles with
Gaussian basis sets", Phys. Chem. Chem. Phys. 13, 5630 (2011).
* if you form localized orbitals with ERKALE, please cite
S. Lehtola and H. Jónsson, "Unitary optimization of localized
molecular orbitals", J. Chem. Theory Comput. 9, 5365 (2013).
* if you are using the Pipek-Mezey style orbital localization
methods, please cite as well
S. Lehtola and H. Jónsson, "Pipek−Mezey Orbital Localization
Using Various Partial Charge Estimates", J. Chem. Theory
Comput. 10, 642 (2014).
* if you run calculations with the Perdew-Zunger self-interaction
correction, please cite
S. Lehtola and H. Jónsson, "Variational, Self-Consistent
Implementation of the Perdew-Zunger Self-Interaction Correction
with Complex Optimal Orbitals", J. Chem. Theory Comput. 10, 5324
(2014).
* if you use the coemd basis sets, please cite
J. Lehtola et al., "Completeness-optimized basis sets:
Application to ground-state electron momentum densities",
J. Chem. Phys. 137, 104105 (2012).
* if you use the pcemd or the ccemd basis sets, please cite
S. Lehtola et al., "Contraction of completeness-optimized basis
sets: Application to ground-state electron momentum densities",
J. Chem. Phys. 138, 044109 (2013).
* if you use the automatic completeness-optimization routines,
please cite
S. Lehtola, "Automatic Algorithms for Completeness-Optimization
of Gaussian Basis Sets", J. Comput. Chem. 36, 335 (2015).