In the a molecule I am working on, there is a certain O-H bond. I wanted to study the variation of energy on changing the bond length, for that I did a relax-scan computation on g16. I have generated the output where in the .log file I have 50 different structures, each with their energies.
As my next step, I want to calculate vertical excitation energy for each of the 50 structures. I can do it manually by switching to each structure from the window shown in the attachment and use the GUI to generate a .com file of energy calculation for each of them.
But this process gets too tedious and eventually impossible as the number of structures in my scan increase to >100. Is there any way to automate this using some script? Any help will be appreciated
I use Chemcraft and PyCharm (to run Python in Windows) to do this type of tasks.
1. I open the scan job in Chemcraft, then I do:
file > save as > save multiple files with multiple structures from multi-job output
This action saves all the optimized structures at each step of the scan job (e.g. 100 steps, 100 optimized structures).
2. Then I run the python script in pycharm, for example:
k = 1
while k
You can run simultaneously both relax-scan and td-dft calculations.
Belgacem Bezzina
Thank you for your reply. Could you please add a sample input file to elucidate how to do the same ? Just to clarify, my end goal is to simulate the ground and excited state energy diagrams when varying a single bond length via a relax-scan.
Till now what I had been doing is the follows:
1. Do a relax-scan in g16
2. Save every single geometry of scan separately.
3. Perform a "Vertical Excitation Energy" calculation for each.
4. For a given structure gather all the different state's energies
5. Plot the graph
I am trying to streamline this process.
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