CITATION

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).