MOPAC, with Chem

In order to balance public domain science with a high quality commercial software product it has been necessary for us to reimplement almost every aspect of computational chemistry embodied in HyperChem. All HyperChem source code is written in C or C-t-t, specified, designed, and implemented by Hyper-Chem s developers. We have stood on the scientific shoulders of giants, but we have not used their FORTRAN code Thus, although we have had access to MOPAC and other public domain codes for testing and other purposes, HyperChem computes MINDO, MNDO, and AMI wave functions, for example, with HyperChem code, not MOPAC code. We have made the effort to implement modern chemical science in a modern software-engineered product. 

Fig. 42., Flota of the retention foctors of monoprotic acid versus the pH of the eluent, rhr iliilii wcrciohliiiiicil on l

All semiempirical calculations were performed on a DEC 7620 computer. Chem-3D Plus on a Macintosh Ilfx was used as a graphical interface for drawing and visualizing all structures and for preparing input files for MOPAC [1]. The transition state structures were localized, optimized, and verified as explained in our previous work [2]. All Density Functional Theory (DFT) computational studies were performed with B3LYP [3] and 6-31G(d) [4] basis set as incorporated into GAUSSIAN [5] computational package. 

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