Running into an error when trying to do TD-DFT PBE0 functional and DGDZVP as basis set. Error reads as follows:
'No CIS or TD with Post-SCF methods'
Input Line as follows:
#p PBE0/DGDZVP td(nstates=15)
Using Gaussian 16 C.01 on an hpc. Structure was geometrically optimized using same functional/basis-set. Had no issues running this with CAM-B3LYP
Any ideas or insight?
Hello John-Paul Webster
When you perform the computation at the ground state using the PBE0 functional, you will find that PBE0 refers to the PBE0DH method. This is a double hybrid method that incorporates MP2 correlation. You can visit the MP2 section on the Gaussian 16 website for more details.
I hope this helps!
Hi John-Paul Webster
In Gaussian16 the functional popularly known as PBE0 is actually called PBE1PBE, so, to call it you should use "#p PBE1PBE/DGDZVP td(nstates=15)".
Also, remember that TD is not available in this package for functionals for which there are no third or fourth derivatives implemented (there is a list of such functionals in the website).
Hope it helps.
The error message you're encountering suggests that the combination of TD-DFT with the PBE0 functional and DGDZVP basis set is not supported for post-self-consistent field (post-SCF) methods such as configuration interaction singles (CIS) or time-dependent density functional theory (TD-DFT) calculations in the software you're using.
Here are some steps you can take to address this issue:
By following these steps, you can address the error you're encountering and potentially find a solution or workaround to perform TD-DFT calculations with the desired functional and basis set.
Hello, have you done the opt process before doing TD-DFT?
Send input files to [email protected]. They will help you.
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