Important Notice: Our web hosting provider recently started charging us for additional visits, which was unexpected. In response, we're seeking donations. Depending on the situation, we may explore different monetization options for our Community and Expert Contributors. It's crucial to provide more returns for their expertise and offer more Expert Validated Answers or AI Validated Answers. Learn more about our hosting issue here.

Are Time-dependent DFT calculations compatible with the COSMO model?

April 26, 2017compatible Cosmo DFT model time-dependent

0

Posted

Are Time-dependent DFT calculations compatible with the COSMO model?

1 Answer

0

Posted

Yes, it is be possible to combine COSMO and TDDFT. The usually major effect (modified zeroth order KS orbitals and orbital energies) is then included. However, COSMO should also modify the first-order change in the KS potential. This effect has not yet been implemented and will certainly be important in case of a high value for the dielectric constant.