| 12:19:16 PM PST - Wed, Nov 30th 2016 |
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It does appear that the RT-TDDFT code is picking up the correct information from the SCF calculation (for the total energy, you can look at the total energy reported at time 0 in the propagation if you are having the code print the energy at every step). There must be a small bug somewhere in which the converged flag is getting set to false during the initialization of the RT-TDDFT calculation when COSMO is active.
From a technical perspective, I do believe the RT-TDDFT calculation will work with COSMO in the sense that the code won't crash. I don't believe that this combination was ever tested thoroughly so I advise testing and carefully checking results against some baseline. Beyond whether the code will run or not though, I strongly advise that you do a literature search on RT-TDDFT combined with implicit solvent models if you have not already done so. There are several aspects that should be considered when combining these methods. For instance, while the ground state was solved using the static dielectric constant of water (~78), it is the optical or high-frequency dielectric constant of water (~2) that would be appropriate when propagating the electronic system.
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