| 5:10:29 PM PST - Mon, Dec 2nd 2013 |
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Irikura,
Thanks for the report. The basis sets I can currently confirm to be affected by this problem are (I have checked element Na):
- apr-cc-pV(Q+d)Z
- aug-cc-pCVTZ
- aug-cc-pCVQZ
- aug-cc-pCVTZ
- aug-cc-pVDZ
- aug-cc-pVQZ
- aug-cc-pVTZ
- aug-pc-0
- aug-pc-1
- aug-pc-2
- aug-pc-3
- aug-pc-4
- aug-pcS-0
- aug-pcS-1
- aug-pcS-2
- aug-pcS-3
- aug-pcS-4
- cc-pCVDZ
- cc-pCVQZ
- cc-pCVTZ
- cc-pV5Z-RI
- cc-pVDZ
- cc-pVDZ-RI
- cc-pVQZ
- cc-pVQZ-RI
- cc-pVTZ
- cc-pVTZ-RI
- ccemd-2
- ccemd-3
- coemd-2
- coemd-3
- coemd-4
- coemd-ref
- CVTZ
- Def2-QZVP
- DeMon Coulomb Fitting
The basis set currently confirmed not to be affected are
- aug-cc-pCVDZ-DK
- aug-cc-pCVQZ-DK
- aug-cc-pCVTZ-DK
- aug-cc-pVDZ Diffuse
- aug-cc-pVDZ-DK
- aug-cc-pVDZ-DK Diffuse
- aug-cc-pVQZ Diffuse
- aug-cc-pVQZ-Dk
- aug-cc-pVQZ-DK Diffuse
- aug-cc-pVTZ Diffuse
- aug-cc-pVTZ-DK
- aug-cc-pVTZ-DK Diffuse
- cc-pCV5Z
- cc-pCVDZ-F12
- cc-pCVDZ-F12_OPTRI
- cc-pCVQZ-F12
- cc-pCVQZ-F12_OPTRI
- cc-pCVTZ-F12
- cc-pCVTZ-F12_OPTRI
- cc-pV5Z
- cc-pV5Z-DK
- cc-pVDZ(seg-opt)
- cc-pVDZ-DK
- cc-pVDZ-F12
- cc-pVDZ-F12_OPTRI
- cc-pVQZ-DK
- cc-pVQZ-F12
- cc-pVQZ-F12_OPTRI
- cc-pVTZ(seg-opt)
- cc-pVTZ-DK
- cc-pVTZ-F12
- cc-pVTZ-F12_OPTRI
- Core/valence Functions (cc-pCV5Z)
- Core/valence Functions (cc-pCVDZ)
- Core/valence Functions (cc-pCVQZ)
- Core/valence Functions (cc-pCVTZ)
I'll see that this gets fixed.
Best wishes, Huub
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