next up previous contents index
Next: Keywords for Modules Grad Up: Keywords for Cosmo Previous: COSMO in MP2 Calculations:   Contents   Index

COSMO in Numerical Frequency Calculations:

NumForce can handle two types of cosmo frequency calculations. The first used the normal relaxed cosmo energy and gradient. It can be performed with a standard dscf or ridft COSMO input without further settings. This is the right method to calculate a Hessian for optimizations. The second type, which uses the approach described in chapter 13, is implemented for ridft only. The input is the same as in the first case but Numforce has to be called with the -cosmo option. If no solvent refractive index refind=REAL is given in the $cosmo section of the control file the program uses the default (1.3).