I did some DFT calculations with Gaussian 09 that took about two weeks each and I forgot to create a checkpoint file .chk. Is there any way to create a checkpointfile for this structure without redoing the complete calculations? I need it to visualise the MOs.
Dear Tim,
Just open the output file in GaussView, go to Gaussian calculation set up, link 0, in the check point file section, save check point file. Then, save as an input file and run in Gaussian. Keep other parameters same as the first input file. I will take very short time to complete.
Best of luck.
Dear Tim,
The option commented by Uttam generates the MOs using the guess=(only,save) option. It means that your MOs will not be converged and for this reason, it would not have any sense to analyzed them. They are constructed just using the specified basis set but the wavefunction will not be converged for this MOs.
I supose that your calculation was an optimization and/or a frequency calculation (both usually take a considerable time). The best option to generate the MOs is to take the optimized structure and then to run a single-point calculation saving the *chk with the same methodology. In that case, the wavefunction will be converged and your MOs will be the same than in your previous calculation (it is important to notice that there are exceptions to this simple approach, if you have complex spin states in which more than one wavefunctions are close in energy, but if it is not the case, go ahead!)
Best,
Ignacio
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