GitHub - dftbparams/3ob-nhmod: DFTB parameter set providing modified N-H for 3ob (improves sp3-N proton affinities)

dftbparams / 3ob-nhmod Public

Notifications You must be signed in to change notification settings
Fork 0
Star 0

DFTB parameter set providing modified N-H for 3ob (improves sp3-N proton affinities)

Notifications

Name		Name	Last commit message	Last commit date
Latest commit History 1 Commit
.github/workflows		.github/workflows
skfiles		skfiles
CHANGELOG.md		CHANGELOG.md
LICENSE		LICENSE
README		README
RELEASE.md		RELEASE.md

Repository files navigation

==============================
SPECIFIC PURPOSE PARAMETER SET
==============================

(c) 2017, Marcus Elstner, Karlsruher Institut für Technologie
All rights reserved

This work is licensed under the Creative Commons Attribution-ShareAlike 4.0
International License. To view a copy of this license, consult the LICENSE file
or visit http://creativecommons.org/licenses/by-sa/4.0/ .

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 this file and must be included in resulting works.


Description
===========

name          requires    elements
3obmod:nh     3ob         N-H

short description
modified N-H for 3ob (improves sp3-N proton affinities)

detailed description:
Improves the description of proton affinities of sp3-Nitrogen species.
Should only be used for this specific property. For details see [JCTC2012].

RELEVANT PUBLICATIONS
[JCTC2012]   J. Chem. Theory Comput., 2013, 9 (1), pp 338–354.
             DOI: http://dx.doi.org/10.1021/ct300849w

REQUIRED REFERENCES
[JCTC2012]   J. Chem. Theory Comput., 2013, 9 (1), pp 338–354.
             DOI: http://dx.doi.org/10.1021/ct300849w

Required set:
3ob