GRRM Guide


[GRRM program]

GRRM program was born in 2003, and 
 GRRM1.22 --- Application form of GRRM1.22 for Academic users ---
 GRRM11   --- Application form of GRRM11 for Academic users ---
 GRRM14   --- Application form of GRRM14 for Academic users ---
were released to academic reserachers.

Basic Spec of GRRM

GRRM is the first computer program based on the SHS(ADD) algorithm for an       
automated exploration of chemical reaction pathways by utilizing energies       
obtained from solutions of HΨ=EΨ.                                            
GRRM copes with long standing fundamental problems in chemistry by automated    
exploration of chemical reaction pathways.                                      
o GRRM automatically explores unknown isomers.                                  
o GRRM automatically explores unknown synthetic routes.                         
o GRRM automatically explores unknown dissociation channels.                    
GRRM develops an unexplored world of chemistry by elucidating unknown chemical  
reaction networks.                                                              
o GRRM is useful for production of the Atlas for the chemical world.            
o GRRM is useful for design of new chemical compounds and reactions.            
o GRRM is useful for designing new tactics for energy/environment problems.     
o GRRM is useful for elucidation of catalysis and design of new catalysts.      
GRRM is an epoch-making program of potential analyses for the following problems.
o Normal coordinate analysis  Normal coordinate calculations can be made at     
arbitrary structures. Optionally, enthalpy and Gibbs energies can also be obtained.
o Optimization of equilibrium structures  Equilibrium structures can be optimized
by SIRFO and BFGS methods.                                                      
o Optimization of transition structures  Transition structures can be optimized by
SIRFO and Bofill’s methods.                                                    
o IRC search  IRC can be traced by Page and McIver methods.                     
o GRRM search  Global reaction route mapping (GRRM) can be made for the potential
surface of a given chemical formula. Starting from an equilibrium structure,    
automated search of dissociation and isomerization can be performed to explore GRRM
corresponding to the Atlas of chemical reaction routes. Optionally, exploration of
reaction routes can be made for the limited region around a particular structure.
o One step TS search  An efficient search of the reaction pathway connecting a  
reactant and a product can be made to determine the transition structure (TS).  
This procedure can be done automatically without initial guess, and this technique
is much more rapid and applicable than any other methods, such as the NEB method.
o Intermediate search  Intermediates between a pair of isomers can be found, even
if they are far apart. The SHS method in the hypersphere-contraction-mode enables
us to explore multi-step reaction pathways, even if they amount to several tens of
steps. 

Program Package & Requirement for GRRM

GRRM utilizes energies obtained by Gaussian03/09. GRRM, a 64-bit or a 32-bit version, can be used under a Linux/Unix environment. GRRM can be used for research and education, after application to the following address by E-mail. E-Mail: oh*nok@m*.to*hoku.ac.jp (remove * for real use) Only selected researchers are allowed to use GRRM on conditions that they are (1) active academic scientists, (2) collaborators with the developers, or (3) financial promoters to the developers or IQCE http://iqce.jp