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COSMO in MP2 Calculations:

The iterative COSMO PTED scheme (see chapter 17) can be used with the mp2cosmo script. Options are explained in 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.



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