Changed the B3LYP/6-31G** model chemistry to B3LYP/6-31G(d,p) for consistency#1791
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For consistency
cgrambow
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Oct 29, 2019
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Currently we use the
(d,p)notation for various Pople-style basis sets, but one instance uses the**notation (B3LYP/6-31G**). The minor problem is style inconsistency, but the bigger problem is that we entered a frequency scaling factor for the(p,d)notation (B3LYP/6-31G(d,p)), so this level currently isn't fully automated in Arkane.While AE's and BAC's were there prior to the freq scaling factors, they were still modified for style consistency. The model chemistry in the documentation was modified as well.