Group scale factor, functional groups

Optimized Values of the Group Scale Factor a for Functional Groups in Different Solvents ... 

Rationalization of these discrepancies between calculated and observed molecular properties has been achieved by recognizing that the accuracy problems tend to be systematic for the computational methods [726], For the same levels of theory, the errors in molecular parameters tend to be similar [79] for molecules if a variety of types and size. Building on the ideas of similarities between similar chemical functional groups in different molecules, the SQM procedure develops empirical scaling factors to correct the overestimated harmonic force constants from the computations [77], These scale factors form a diagonal matrix C which modified the calculated force matrix Fcalc according to the relationship [727] ... 

Because our goal is to understand spectra of peptides in solution based on fundamental principles, we chose to investigate the primary functional groups related to peptide backbone structure. We calculated scale factors for ab initio force... 

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