next up previous contents index
Next: COSMO in Numerical Frequency Up: Keywords for Cosmo Previous: Isodensity Cavity:   Contents   Index

COSMO in MP2 Calculations:

The iterative cosmo PTED scheme (see chapter 13) 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.



TURBOMOLE