Newly developed NeoGRRM has produced new results for BCNOS below.

　

Giant Reaction Field Analysis : Giant reaction field can be treated effectively by GRRM!

Reaction Route Analysis of Giant system : QM method can be used for giant reaction systems

Microiteration technique is introduced in the GRRM program. Reaction fields can be optimized at every instance rapidly, and reaction pathways for giant systems including more than hundreds of atoms can be explored.
Left figure (a) above includes formaldehyde molecule surrounded by 100 water molecules, for which the new technique using microiteration can be applied to exploration of reaction pathways. It is of note that the computational cost for the giant reaction field is nearly the same as for the inside molecule itself without the reaction field.
Right figure above includes prismane type Si₆H₆ surrounded by large alkyl groups of C₁₂H₁₇. GRRM program can be applied to such giant systems with using LADDf and the microiteration method.

Reaction route analysis of prismane type Si₆

Reaction route analysis of Si₆ surrounded by 174 atoms has been made by the GRRM program. New reaction routes were discovered, when compared with the reaction routes for the simpler model system. Thus the GRRM program can be used for disclosing the effects of giant reaction fields. Application of this technique will be promising for the study of catalysts with very complex structures.

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