Hi all.
I'm trying to calculate a relaxed potential energy surface using Gaussian 16 software. However, since I cannot approach the PC installed Gaussview for a while, I need different software to plot the result of Gaussian 16. (Using Gaussian 16 with command-line interface) While G09 make a summary of the results at the end of the log file, G16 seems not to. Can anybody suggest how to extract the results from Gaussian 16 to generate movies or plots?
Dear Seulwoo Kim ,
Please refer to the following link:
http://www.jamberoo.org/gaussian/ts/scanning-pes.html
Use Chemcraft, they have a free trial version working for several months.
Let us suppose you plan to calculate a point-by-point a potential energy surface (PES) by varying a single metric parameter (distance, angle, dihedral) with the opt=modred keyword. For example:
#p geom=allcheck guess=read
scf=tight integral=finegrid opt=modred
gfinput gfprint
6 1 2 5 S 18 10.0
This calculates a PES with 18 points by varying the dihedral between atoms 6-1-2-5 by 10.0 degrees for each step, starting from a previously optimised geometry.
At the very end of your log file you will find the string "HF=..." followed by the values of the total electronic energies (in Hartree) corresponding to each step of your relaxed potential energy surface.
For example:
HF=-416.8102879,-416.8101691, -416.8098111,
-416.8092441, -416.808542, -416.8077935, -416.8071055,
- 416.8065594, -416.806209,-416.806091,-416.8062195,
-416.80658, -416.8071337,-416.8078266,-416.8085752,
-416.8092729,-416.8098318, -416.8101799,
-416.810289
Each of these values corresponds to the energy calculated for a specific metric parameter (the torsion angle 6-1-2-5, in the example). Just copy these values in excel or any clone-program (or import them as comma-separated values from a csv/txt file) and prepare a dispersion diagram energy / metric parameter. You will get the same result you would get with GaussView.
I hope this helps.
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