COSMO

This keyword invokes the COSMO solvation model from Andreas Klamt. This uses the 1998 parameters of Klamt, et. al.^[52] If just the keyword COSMO is specified, the dielectric constant for water is used. (See Chapter 14, COSMO Solvation Model for more details.)

In previous versions of AMPAC when COSMO was used in conjuction with MINDO3, the wrong set of parameters was used in the calculation. This error only affected the COSMO portion of the calculation. This has been correct in AMPAC 9 and the keyword OLDCMMINDO is for backward compatability with older versions.

COSMO=1993

This keyword is the same as COSMO but using the older 1993 parameters of Klamt, et. al.^[53]

Abbreviation:

COSM

Requires:

none

Default value:

none