Hi,

escf could be used in older versions with COSMO, because the keyword

was simply ignored. In this case, TDDFT is calculated on COSMO MOs, this

is the so-called slow term of the whole TDDFT/COSMO procedure. The

fast term was missing, but will be available (hopefully) soon.

In order to get a feeling about the order of magnitude we are dealing with,

here are some numbers calculated with a development version

of escf which includes the fast term:

The numbers are the 1. excitation energies of phenol (BP/SV(P) gas phase geometry)

calculated with BP/def2-SVPD (expt. value 4.51 eV).

A. = escf on gas phase MOs.

B. = escf on COSMO MOs.

C. = escf on COSMO MOs and TDDFT/COSMO fast term

# excitation energy / eV oscillator strength (length rep.)

A.: 0.47374991993630E+01 0.26480961196510E-01

B.: 0.47581682783343E+01 0.25674524688493E-01

C.: 0.47401835183371E+01 0.35611443906804E-01

There is just not much of a shift. There might be cases where the

effect is larger, but in practice, the largest effect will occur by going

from gas phase geometries to COSMO geometries.

Cheers,

Arnim