formatting problem (ACES II/CFOUR)

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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

  • Huub Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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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

  • Huub Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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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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