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ldonaundefined

ldona

@ldona
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14-18 Sep 2026, London (UK)

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Recent Best Controversial

  • D3 correction not working for some functionals with the use of DFTD3 section
    ldonaundefined ldona

    Dear leszec_malec,

    You can bypass the error by using a functional parameterized for DFT-D3 (BJ), for example PBE, and then manually defining the dispersion parameters.

    Please see the DFTD3 block below:

    DFTD3
    VERSION
    4
    FUNC
    PBE
    S6
    1.0000
    S8
    1.6112
    A1
    0.0000
    A2
    7.3539
    END
    

    Best regards,

    Lorenzo


  • SCF fails spinlock with POB-DZVP-REV2
    ldonaundefined ldona

    Dear Jean,
    could you please send us the input file for this periodic calculation.

    Best regards,

    Lorenzo

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