==============================
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
3obhyd:op     3ob         O-P

short description
modified O-P for 3ob (improves description of pentavalent Phosphorus 
species)

detailed description:
Improves the description of pentavalent Phosphorus species which is 
relevant for example for hydrolysis reactions. 

The standard O-P parameters are well suited for non-isodesmic 
reactions. However, errors appear for reactions where P changes its 
Oxygen-coordination from 4 to 5. The modified O-P parameters improves
for that specific type of reaction. The difference to the standard 
O-P parameters is a shift of the repulsive potential by about 
-10 kcal/mol. As consequence energetics for non-isodesmic reactions 
where the Oxygen-coordination number of P is changed differently than 
from 4 to 5 become less accurate for the modified version. Note 
however, that the performance on geometries for all species is of 
similar quality than using the standard O-P parameters.


RELEVANT PUBLICATIONS
[tobepublished]  Gaus,Michael;Lu,Xiya;Elstner,Marcus;Cui,Qiang
             to be published.

REQUIRED CITATIONS
[tobepublished]  Gaus,Michael;Lu,Xiya;Elstner,Marcus;Cui,Qiang
             to be published.

Required set:
3ob