Intrinsic Reaction Coordinate
The instrinsic reaction coordinate is defined according to Fukui et al.[1] as an imaginary minimum energy
trajectory which passes through the transition state and moves infinitely slow. Its initial direction at
the transition state is given by the normal mode of imaginary frequency.
The traditional method " has been to choose one or two degrees of freedom as independent variables and to optimize
or constrain in some manner the remaining degrees of freedom (Geometry Scan) [2].
Paths generated by the above methods are not unique and often can give rise to strange results such
as discontinuities in path [3,4].
If one starts at either the reactants or products, the sense of which direction, pointing up in energy,
leads to the transition state is quite arbitrary. Thus, one is never assured that such a procedure will lead to the
saddle point for the reaction in question [2].
ORCA features its own implementation of Morokuma and coworker's popular method [2].
The IRC method can be simply invoked by adding the IRC keyword as in the following example.
Intructions to IRC calculation
- Locate the Transition State.
- Create a new folder and copy the .hess, the
.xyz and the .inp files.
- In the .inp file add the IRC instructions.
This is the plot of irc steps vs delta energy from the summary output. You can
enhance this plot by adding more steps (20 in this example), using a better grid and the lowering
the irc step displacement Scale_Init_Displ.
[emma@pople]$ pwd
/path/to/trans_state_calculation/
[emma@pople]$ mkdir irc_calc
[emma@pople]$ cp *.xyz *.hess *.inp irc_calc
[emma@pople]$ vi *.inp
Edit the input file
#DFT Intrinsic Reaction Coordinate
! RKS PBE TZVP
! PMODEL TightSCF
! PAL8
! IRC #IRC keyword
%irc
MaxIter 20
PrintLevel 1
InitHess Read
Hess_Filename "filename.hess"
end
%method
Grid 2
FinalGrid 4
end
#Coordinates of the transition state
#Type Charge Multiplicity
* xyz 0 1
O 0.035 -0.018 0.071
H 1.647 0.047 -0.026
C -0.416 1.119 0.089
O -1.373 1.815 0.255
C 1.114 2.321 -0.546
H 0.967 1.922 -1.551
H 0.855 3.368 -0.399
C 2.194 1.819 0.166
O 2.527 0.538 0.158
O 2.903 2.586 1.000
H 3.459 1.995 1.548
*
[emma@pople]$/path/to/orca *.inp
After the calculation ends
[emma@pople]$ grep -A45 'IR P' *.out
IRC PATH SUMMARY
-------------
Step dE (kcal/mol)
-------------
1 -4.134
.
21 0.000 =>TS
.
41 -21.458