Gaussian scan geometry results along two reaction coordinates. I'm struggling to find the 'table' of energies vs. reaction coordinate in the gaussian output file during a mod-redun bond length scan. I have performed 2 bond scans so the final scan graph is a surface plot. Unfortunately I am using GaussView on a VPN, over a poor internet connection to a throttled login node. Therefore I am struggling to match the scan surface plot to the frames. I could do this if I just had a list of frame vs. energies instead.
In answer to my own question:
If I scan along two reaction coordinates (bond lengths), a surface plot will appear if I load in the log file to Gaussview, yet if I load in the check point file I get a line graph.
Dear Anthony,
If I've understood your question correctly what you want is the table of scan parameters( in x and y coordinate) and corresponding energy(in z coordinate).These values are normally printed at the end of the output file( .log file) but best way to get these values is the following:
Load the .log file in gauss-view and plot the surface using scan under the results tab in gaussview. When the 3D surface plot shows up,just right click on the figure and click "save data". You can save the data as a .txt file. In the text file the data is stored in systematic 3-column as x,y and z. x and y contains values of two reaction coordinate and z contains respective energies in a.u.
Hope this helps.You can also use this .txt file for plotting the same surface in different software e.g MATLAB.
No such options is coming, is there any other ways. I have tried chemcraft and gview.
Dear Gulshan,
It is working perfectly with gaussview 5.0.9. I've attached the screenshots below. Hope that helps. Make sure you right click on 3d plot window to get the "save data" option.
Thanks Sir for your inputs.
I have GV 5.0.8, this may be the reason, I am not getting the option.
Hi Turbasu Sengupta:
i am using gauss view 5.0.9 i had done the two coordinate scan but still i am not able to
get plot as you showed above. I had done scan for two coordinate at same time.please reply.
Thanks
Dear Vishal,
Sorry I missed your question earlier as researchgate doesnot notify me. I don't get what is your problem exactly. Have you able to create the table as I've shown? Or you've finding it troublesome to plot the data from the table.
Hi Turbasu:
Should i come to ncl regarding this to get the things clear? i have many question. i am working in iiser.
Dear Vishal,
You can come to NCL any time. I've send you a message through RG. Check it for details.
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