Sulfur Correlation Consistent Inconsistencies

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Just Got Here
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1. The Gaussian contraction coefficients change for the tight functions of the cc-pV(D+d)Z and cc-pCVDZ basis sets, depending on what program the basis set is being exported for. MOLCAS export reports that the exponent 0.157 for the s shell has four nonzero contraction coefficients, but Dalton (and most other programs) exports only give the 0.157 exponent a single nonzero contraction coefficient. I've seen the same problem in cc-pCVTZ, and it likely afflicts most of the correlation consistent basis sets.

2. For some reason, the ACESII basis sets are rounded one digit more than in the proper basis sets.
Edited On 1:46:40 PM PDT - Fri, Mar 16th 2018 by JonathonM.

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JohnathonM
Did you try to untick the "Optimized General Contractions" box and see if it makes any difference in the MOLCAS and Dalton output?

Just Got Here
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Yes, ticking/unticking "optimized general contractions" resolved my "issue".

Thanks for your help, and sorry for the false alarm!


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