Comparison of optimization methods for the hydrazobenzene molecule at the HF/STO-3G level of theory. Energies (kcal/mol) are relative to that of RFO optimized structure. For the definition of computational cost, see footnotes of Table I.
Comparison of SimOpt and RFO optimization methods for (a) crambin at AM1, (b) alanine-20 at B3LYP/3-21G, and (c) taxol at HF/3-21G. Energies (kcal/mol) relative to those of RFO optimized structures. For the definition of computational cost, see footnotes of Table I.
Comparison of computational costs.
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