Subject: g03 and g98, cosmo optimizations

From: "Olga Dmitrenko" <odmitr[at]UDel.Edu>
Date: Wed, 10 Dec 2003 18:42:07 -0500

Dear All,

I run my optimization jobs on different sites, one of them has Gaussian03
whereas others have gaussian98. I noticed that energies of structures
optimized in water using COSMO are different
in g98 and g03. So, it looks to me that COSMO in g98 is not the same COSMO
in g03.
Am I right with this observation? Which one is better?

I am getting very different results for proton affinities using the same
geometries (optimized using g03) and using single point g98 calcs.

I'll check it again, but I will appreciate to know if somebody
already experienced similar problems.

Best regards,

Olga Dmitrenko

P.S. My control card is following:
# B3LYP/6-311+G(d,p) freq=noraman fopt scrf=(cosmo,solvent=water)
or
# TD(50-50,Nstates=6) rb3lyp/6-311+g(d,p) scrf=(solvent=water,cosmo)

TD B3lYP should give the same ground state energy as B3LYP if structure is
the same.