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Author Topic: Semi-emprical methods  (Read 4711 times)

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Offline paramjot

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Semi-emprical methods
« on: July 2, 2020, 00:34 »
I have done all my calculations of my project using Slater Koster with DFTB sets. But one of my structure contains a sulphur atom for which there is no basis set. can anyone help me regarding this? if extended huckel use it shows dynamical matrix as unacceptable as shown in the picture. Plz need urgent help!
« Last Edit: July 2, 2020, 02:10 by paramjot »
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Offline mlee

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Re: Semi-emprical methods
« Reply #1 on: July 3, 2020, 08:29 »
Have you checked https://docs.quantumatk.com/manual/AtomicData.html#sect3-atomicdata-se-huckel ?
There are some more information how to use Slater–Koster basis sets.
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Offline paramjot

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Re: Semi-emprical methods
« Reply #2 on: July 3, 2020, 17:30 »
Actually I am using doped graphene structure with a molecule when I use Slater Koster it shows no basis sets . I have attached pic for reference. the structure contains AL, P,  S and C atoms
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Offline Troels-Markussen

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Re: Semi-emprical methods
« Reply #3 on: July 7, 2020, 09:33 »
Hi,

If you are interested in Mobility calculations for the present system containing C, Al, S, and P atoms, I think you need to use an LCAOCalculator instead. Currently, we don't support HamiltonianDerivatices for Extended Huckel and we also miss the pair potentials needed to calculate Forces (for the DynamicalMatrix).

Regards,
Troels
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