Closed felixplasser closed 4 years ago
Hi Felix,
In order to trigger a CIS/TD-DFT calculation, you should select CIS/TD-DFT from the Method combo box in the main set up panel. This will set the necessary REM variables you referred to and also show a new panel below with additional related REMs. The advanced panel contains those options I felt were unlikely to require changing for most users.
Oh, thanks! Now I see what you are talking about. The thing that confused me is that the "Method" box in IQMol does not translate to the Method
keyword in Q-Chem. But now I get it and it looks nice.
Hello, I tried setting up a TDDFT calculation in IQmol.
There is a box Advanced - Excited States - CIS. This allows to change a number of algorithmic settings. But it does not allow me to trigger the actual CIS calculation, which would need the keywords
So, I would still have to add these manually?
Thanks, Felix