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

[Mgcf Departmental]

Hi Thomas,

Thanks for your reply.  I totally understand, regarding the difficulty of
creating new parameters, so I think I'll look into creating an analogue of
my molecule that contains e.g. a nitrogen atom instead of P.  By the way, I
was wondering if I could ask you another question about TD-LC-DFTB.  A test
on a small molecule (21 atoms) went smoothly, but I then tried adding 40
solvent molecules (for 261 atoms in total), and the calculation gets stuck
after the SCC (which itself finishes in only a minute or so).  I figured
that I'm perhaps missing something in the input file, or in the
environment variables.  I'm using a fairly simply input file, with a TD
section like this:

ExcitedState {

    Casida {

        NrOfExcitations = 4

        Symmetry = Singlet

        Diagonaliser = Stratmann {SubSpaceFactor = 5}

    }

I'm using "ulimit -s unlimited", and I've tried setting OMP_NUM_THREADS to
either 4, 8, 16, or 32 core, and both with or without setting
MKL_NUM_THREADS to the same number.  I've also tried the calculation both
with and without the following:

export OMP_STACKSIZE=6G

export OMP_MAX_ACTIVE_LEVELS=1


In each case, the calculation gets stuck at the point in the output file
where it writes "Stratmann diagonalisation of response matrix", and appears
to make no progress for several hours.  Do you have any suggestions?

best,
David


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/



On Fri, Jan 26, 2024 at 2:52 AM Thomas Niehaus <thomas.niehaus at univ-lyon1.fr>
wrote:

> 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
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> Université Claude Bernard Lyon 1
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