COSMO in MP2 Calculations:

The iterative COSMO PTED scheme (see chapter 13) can be used with the mp2cosmo script. Options are explained the help message (mp2cosmo -h). Both MP2 modules RIMP2 and MPGRAD can be utilized. The control file can be prepared by a normal COSMO SCF input followed by a RIMP2 or MPGRAD input. The PTE gradients can be switched on by using the

$cosmo_correlated

keyword (RIMP2 only). Again a normal SCF COSMO input followed by a RIMP2 input has to be generated. The $cosmo_correlated keyword forces DSCF to keep the COSMO information needed for the following MP2 calculation and toggles on the COSMO gradient contribution.