search

nutjunkie / IQmol

IQmol is an open source molecular editor and visualization package
GNU General Public License v3.0
99 stars 47 forks source link

CIS/TDDFT excited states #40

Closed felixplasser closed 4 years ago

felixplasser commented 4 years ago

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

   CIS_N_ROOTS  =  4
   CIS_SINGLETS  =  1
   CIS_TRIPLETS  =  1

So, I would still have to add these manually?

Thanks, Felix

nutjunkie commented 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. TDDFT

felixplasser commented 4 years ago

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.