GHOST atom with BASIS_SET

Liu xiand... at gmail.com
Wed Dec 9 08:34:33 UTC 2009


Hi all,

The following two settings would lead to different potential energies.
Is it correct ? could you explain it ?

 &KIND H
      BASIS_SET NONE
      POTENTIAL GTH-BLYP-q1
      GHOST
    &END

    &KIND H
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-BLYP-q1
      GHOST
    &END

Thanks,
Liu



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