[CP2K:2869] Feature request: AM1-D, PM1-D

[Teodoro Laino]

Dear  ?,

thanks for bringing to our attention this work/publication.
We will consider the possibility of including these features in the semiempirical part of CP2K, although it may take some time.

Regards,
Teo
 
On Oct 4, 2010, at 9:37 AM, ultrarad2010 wrote:

> 
> 
> Some interesting results are presented in
> 
> Semi-empirical molecular orbital methods including dispersion
> corrections for the accurate prediction of the full range of
> intermolecular interactions in biomolecules
> Journal Article
> Jonathan P. McNamara and Ian H. Hillier
> Phys. Chem. Chem. Phys., 2007, 9, 2362-2370
> 
> DOI: 10.1039/B701890H , Paper
> 
> http://pubs.rsc.org/en/Content/ArticleLanding/2007/CP/B701890H
> 
> empirical dispersive correction are used to calculate intermolecular
> interaction energies and structures for a large database containing
> 156 biologically relevant molecules [...] for which MP2 and CCSD(T)
> complete basis set (CBS) limit estimates [...] are available. [...]
> parameterised against a small training set of 22 complexes having a
> range of biologically important non-covalent interactions. For the
> full molecule set (156 complexes), compared to the high-level ab
> initio database, the mean unsigned errors of the interaction energies
> at the corrected semi-empirical level are 1.1 (AM1-D) and 1.2 (PM3-D)
> kcal mol-1,
> 
> 
> the additional dispersion term and damping funtion over AM1 and PM3
> are given in the paper.
> 
> 
> If these are anywhere close to that level of accuracy (or even half)
> this would be a really useful addition to cp2k.
> 
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