ME 5329 Assignment 5

Assignment 5

Example ORCA input file from instructions

orca.inp

! B3LYP 6-31G* NEB-TS freq

%maxcore 4000

%pal
nprocs 12
end

%NEB NEB_END_XYZFILE "final_well_opt.xyz"
END

* xyzfile 0 1 initial_well_opt.xyz