BSSE Problem with ECP's?

[pandaaka]

Hi, I'm trying to perform a BSSE calculation on [Sr.(H2O)2]2+. Using the all-electron TZVPall basis set for Sr, I get a reasonable result, bsse_out is:

ridft.out.su energy dimer    1  -3285.62034809000
ridft.out.su energy ghost    1  -3133.16303348200
ridft.out.su energy ghost    2   -152.92785031030
ridft.out.su energy monomer  1  -3133.16272862900
ridft.out.su energy monomer  2   -152.92627741670
Correction to the HF/DFT energy        0.00187774660
CP-Corrected HF/DFT energy         -3285.61847034340

Where monomer 1 is Sr2+ and monomer 2 is (H2O)2. If, however, I perform exactly the same calculation using the def2-TZVP basis set and ECP for Sr, the CP correction is over 30 a.u.! bsse_out is:

ridft.out.su energy dimer    1   -183.14907197870
ridft.out.su energy ghost    1    -30.07244565551
ridft.out.su energy ghost    2   -183.14907197870
ridft.out.su energy monomer  1    -30.07244486593
ridft.out.su energy monomer  2   -152.92627741670
Correction to the HF/DFT energy       30.22279535158
CP-Corrected HF/DFT energy          -152.92627662712

So, "energy ghost 2" is equal to the dimer energy, which is clearly wrong! Is this a bug?

Thanks,

Andy

[uwe]

Hi,

which Turbomole version was that? The jobbsse tool has been rewritten between versions 5.9 and 5.10, so I wonder if that problem happened with a newer or older version.

Regards,

Uwe

[pandaaka]

Hi, It was version 6.0 of TURBOMOLE.

Thanks,

Andy

[uwe]

Hi,

usually jobbsse does not have problems with ECPs. I would recommend to send a bug report to the Turbomole support.

Regards,

Uwe

[pandaaka]

Thanks Uwe, I will do.

As a check, I ran all-electron and ECP BSSE calculations using TURBOMOLE 5.9 and the problem did not arise there, so it appears that the problem has appeared in the rewrite that you mentioned.

Regards,

Andy

[uwe]

Hello,

then please send a bug report to turbomole@cosmologic.de !

Regards,

Uwe