Bond additivity corrections for quantum chemistry methods

Journal of Physical Chemistry A

Volumn 104, Issue 11, 2000, Pages 2168-2177

  Melius, Carl F ^a   Allendorf, Mark D ^a  

^a SANDIA NATIONAL LABORATORIES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000237222     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9914370     Document Type: Article

References (25)

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24. Detailed results for all molecules examined in this study can be found on the following web page: http://z.ca.sandia.gov/̃melius.
25. If there is ambiguity in what the BAC method refers to, additional information should be added to the naming scheme. The full naming scheme is BAC(Version)-Method/Basis Set//Optimization Method/Basis Set. The version refers to the BAC parametrization version for a particular method and basis set. Thus, the full name of the new BAC-MP2 method would be BAC(2.0)-MP2/6-311++G(2df,2pd)//B3LYP/6-31G(d), whereas the old BAC-MP2 method would be BAC(1.0)-MP2/6-31G(d,p)//HF/6-31G(d). However, BAC(2)-MP2 and BAC(1)-MP2 would be sufficient to distinguish these two methods if no other BAC-MP2 methods were being discussed. Thus, the notations in Table 5 are sufficient to distinguish between the two B3LYP methods. The BAC-DFT notation can be used to refer to the BAC-(2.0)-B3LYP/6-311++G(2df,2pd)//B3LYP/6-31G(d) method if it does not cause confusion with some other DFT method. The BAC-hybrid notation can be used instead of BAC(2.0)-MP2 to denote that the BAC(2.0)-B3LYP/ 6-311++G(2df,2pd)//B3LYP/6-31G(d) has been used for error estimates.