[DFTB-Plus-User] SK parameters for Phosphorus for LC-TD-DFTB

[Thomas Niehaus]

Dear David,

there are currently no parameters for P. I can create them, but this 
might take some time and work.

Best Thomas

On 1/26/24 12:55 AM, Mgcf Departmental via DFTB-Plus-User wrote:
> Hi,
>
> I'm interested in doing LC-TD-DFTB calculations on a molecule that 
> contains (C, H, N, O, P) atoms.  I've used the ob2 slater-koster set 
> for a related molecule with just C,H,N,O atoms, and the results were 
> promising, so I'd like to apply the method to the P-containing 
> molecule as well.  Does anyone know if there exist compatible SK 
> parameters for this?  I've tried searching the web but didn't find 
> anything.
>
> thanks,
> David Small
>
>
> Dr Kathleen A Durkin,  Dr Dave Small and Dr. Azhagiya Singam
> Molecular Graphics and Computation Facility, College of Chemistry
> University of California, Berkeley, CA 94720-1460
> https://mgcf.cchem.berkeley.edu/ 
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-- 
Prof. Dr. Thomas Niehaus
Institut Lumière Matière
UMR5306 CNRS
Université Claude Bernard Lyon 1
Domaine Scientifique de La Doua
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