I want to do the LR-PCM for the TDDFT calculation. As per the manual, I have activated it by setting TDDFT_LR_PCM = TRUE in the $pcm section to perform LR-PCM.
I am facing an error in my output, like…
Checking the input file for inconsistencies…
An unrecognized keyword, “TDDFT_LR_PCM,” was found in the $pcm input section.
Could you please give the suggestions on how to sort out this?
Thanks in advance!
First, make sure that you’re looking at the version of the manual that is consistent with your version of Q-Chem, as the keywords have changed a bit in recent versions. The TDDFT_LR_PCM keyword is new in v. 6.1.0; in earlier versions it was called TDDFT_PCM. In either case it goes in $rem, not in $pcm. The manual is correct in this regard; here is the current version:
