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Spin-polarized ADF calculations should not use a DFTB initial hessian #190

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YHordijk opened this issue Apr 2, 2024 · 0 comments · Fixed by #230
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Spin-polarized ADF calculations should not use a DFTB initial hessian #190

YHordijk opened this issue Apr 2, 2024 · 0 comments · Fixed by #230
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YHordijk commented Apr 2, 2024

Currently when you specify that a calculation should be an optimization or transition state search the AMSJob class will automatically add the initialhessian key to the settings. For ADF calculations this uses DFTB, which is usually fine, but in the case of spin-polarized ADF calculation this is in principle not a good idea. This is because DFTB does not support the use of spin-polarization and may then give a completely wrong hessian.
For now, it might be good to disable this initialhessian when spin-polarization is used. In the future we can then maybe add a step where it calculates the hessian with a very cheap DFT calculation instead.

@YHordijk YHordijk added the bug Something isn't working label Apr 2, 2024
@YHordijk YHordijk self-assigned this Apr 2, 2024
@YHordijk YHordijk linked a pull request May 7, 2024 that will close this issue
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