ricc2 and cosmo solvation model

Started by oliver, October 03, 2007, 07:00:42 PM

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oliver

Dear Turbomole Team,

I'm interested in calculations of excitation energies in different solvents
and my question is as follows: is it possible to perform RI-CC2 calculations
employing a COSMO solvatation model in Turbomole 5.9 version ?
Many thanks in advance.

Oliver

christof.haettig

No. In TURBOMOLE COSMO can presently only be used at the Hartree-Fock and
DFT level and with mpgrad and rimp2 at the MP2 level.

Christof