I would like the calculation by TD-DFT of the complexes but the problem is this complexes were prepared in DCM/ACN (3:1 , v/v )
Can run td-dft calculations in the two solvent (DCM and ACN) at the same time?
You should use the dielectric constant of your mixture of solvents.
1. Cancès M.T., Mennucci B., Tomasi J. (1997) A new integral equation formalism for the polarizable continuum model: theoretical background and applications to isotropic and anisotropic dielectrics. J Chem Phys;107:3032-3041.
2. Mennucci B., Tomasi J. (1997) Coninuum solvation models: A new approach to the problem of solute’s charge distribution and cavity boundaries. J Chem Phys; 106:5151.
3. Mennucci B., Cancès M.T., Tomasi J. (1997) Evaluation of solvent effects in isotropic and anisotropic dielectrics and in ionic solutions with a unified integral equation method: Theoretical bases, computational implementation, and numerical applications. J Phys Chem B;101:10506-10517.
4. Tomasi J., Mennucci B., Cancès M.T. (1997) The IEF version of the PCM solvation method: an overview of a new method addressed to study molecular solutes at the QM ab initio level. J Mol Struct. (Theochem);464:211-226.
Hoping this will be helpful,
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