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lines changed Original file line number Diff line number Diff line change 77 "license" : {
88 "id" : " MPL-2.0"
99 },
10- "title" : " Numgrid: Numerical integration grid for molecules. "
10+ "title" : " Numgrid: Numerical integration grid for molecules"
1111}
Original file line number Diff line number Diff line change @@ -3,7 +3,7 @@ message: If you use Numgrid, please cite it as below.
33authors :
44 - family-names : Bast
55 given-names : Radovan
6- title : " Numgrid: Numerical integration grid for molecules. "
6+ title : " Numgrid: Numerical integration grid for molecules"
77version : 1.1.0
88license : MPL-2.0
99doi : 10.5281/zenodo.3746461
Original file line number Diff line number Diff line change @@ -71,9 +71,29 @@ Citation
7171--------
7272
7373If you use this tool in a program or publication, please acknowledge its
74- author(s). The metadata necessary for citing this tool can be found in the
75- `CITATION.cff <CITATION.cff >`__ file. For more information CITATION.cff files, see
76- https://citation-file-format.github.io.
74+ author(s)::
75+
76+ @misc{numgrid,
77+ author = {Bast, Radovan},
78+ title = {Numgrid: Numerical integration grid for molecules},
79+ month = {4},
80+ year = {2020},
81+ publisher = {Zenodo},
82+ version = {v1.1.1},
83+ doi = {10.5281/zenodo.3746461},
84+ url = {https://doi.org/10.5281/zenodo.3746461}
85+ }
86+
87+ @misc{sphere_lebedev_rule,,
88+ author = {Burkardt, John},
89+ title = {SPHERE_LEBEDEV_RULE: Quadrature Rules for the Unit Sphere},
90+ year = {2010},
91+ url = {https://people.sc.fsu.edu/~jburkardt/c_src/sphere_lebedev_rule/sphere_lebedev_rule.html}
92+ }
93+
94+ I kindly ask you to also cite the latter since Numgrid is basically a "shell"
95+ around SPHERE_LEBEDEV_RULE, with added radial integration and molecular
96+ partitioning.
7797
7898
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