3ob:hhmod-1-2

Modified H-H for 3ob (for H2). Necessary to describe the absolute energy of the covalent H-H bond. For details see [JCTC2012].

NOTE: This set is incompatible to the latest version of the 3ob set (3ob-3-1). We are working on fixing the incompatibility and will upload the fixed set soon. [2017-02-24]

Relevant publications

[JCTC2012] J. Chem. Theory Comput., 2013, 9 (1), pp 338–354.

Publications to be cited

* [JCTC2012]

License

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Note: The rights holder(s) for this work explicitly require that the attribution conditions of this license are enforced. Use in part or in whole of this data is permitted only under the condition that the scientific background of the Licensed Material will be cited in any publications arising from its use. The required references are specified in the README file and must be included in resulting works.

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