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wrong auto DF-SCF basis for def2 bases

hokru
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7 years 3 months ago #607 by hokru

wrong auto DF-SCF basis for def2 bases was created by hokru

version: 2018-05-23.
It seems that for the H atom the AO basis is used if dfbasis_scf=auto and basis=def2-TZVPP or def2-TZVP. It worked in the previous version. I did not test others.

Code:

Fitting basis set for the SCF calculation:

    1  C  def2-qzvpp-ri-jk [ 14s 10p 6d 2f 1g | 10s 8p 5d 1f 1g ]
    2  H  def2-qzvpp [ 7s 3p 2d 1f | 4s 3p 2d 1f ]
       ...

Cheers,
Holger

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nagypeter
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7 years 3 months ago #608 by nagypeter

Replied by nagypeter on topic wrong auto DF-SCF basis for def2 bases

Dear Holger,

The AO basis is set as dfbasis_scf only for the H atom by design, starting from the 2018-05-23 version, because for H the def2-qzvpp(d)-ri-jk is much smaller than the def2-qzvpp(d) basis. This change does not effect the previous dfbasis_scf selection for other than H atoms. The numerical difference between the two choices should be negligible.

If in your case dfbasis_scf=def2-qzvpp-ri-jk is desired, set dfbasis_scf=def2-qzvpp-ri-jk in the input file. This, however, might not be sufficiently large, if you use basis=def2-QZVP(PD) for molecules rich in H atoms.

I hope that helps,
Peter

The following user(s) said Thank You: hokru

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hokru
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7 years 3 months ago #609 by hokru

Replied by hokru on topic wrong auto DF-SCF basis for def2 bases

Oh okay! Thanks for clearing that up.
I understand the reasoning behind it, was just surprised by the change.

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wrong auto DF-SCF basis for def2 bases

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