formatting problem (ACES II/CFOUR)
Just Got Here
2:38:52 PM PST - Wed, Nov 27th 2013
NA:aug-cc-pCVTZ
shows up with lots of commas instead of (numeric) decimals. Gaussian format looks OK.
Thanks,
Karl

423000.000000 63340.0000000 14410.0000000  4077.0000000  1328.0000000

  478.6000000   186.2000000    76.9200000    33.3200000    15.0000000

    6.8690000     2.6830000     1.1090000     0.4540000     0.0601500

    0.0238200     4.1890000     0.6260000     0.0066500



,18062E-4 -,44065E-5  ,66302E-6  0.0000000  0.0000000  0.0000000  0.0000000 

0.0000000 

,14043E-3 -,34344E-4  ,51577E-5  0.0000000  0.0000000  0.0000000  0.0000000 

0.0000000 

,73844E-3 -,18011E-3  ,27125E-4  0.0000000  0.0000000  0.0000000  0.0000000 

0.0000000 

,31118E-2  -,7639E-3  ,11464E-3  0.0000000  0.0000000  0.0000000  0.0000000 

0.0000000

Forum Regular
5:10:29 PM PST - Mon, Dec 2nd 2013
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

Forum Regular
3:02:31 PM PST - Mon, Dec 9th 2013
Karl,

We have updated the software and as far as we can tell this has resolved the issue. So the AcesII basis set formatting should work correctly now. If you see any evidence to the contrary, please let us know.

Best wishes, Huub


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