CCL:G: Where might be my mistake in calculation by Turbomole using
TDDFT?
- From: Arvydas Tamulis <tamulis|,|mserv.itpa.lt>
- Subject: CCL:G: Where might be my mistake in calculation by
Turbomole using TDDFT?
- Date: Mon, 7 Apr 2008 07:43:53 +0300 (EEST)
Sent to CCL by: Arvydas Tamulis [tamulis!=!mserv.itpa.lt]
Dear Mariusz,
Thank you for your lesson. I am new in Turbomole.
We have done solely specification of solvent but received very bad
Turbomole TDDFT B3LYP/LanL2DZ spectrum of [Ru(bpy)3]2+ in comparison
with right spectrum obtained by Gaussian03:
Excited State 5: Singlet-E 2.7424 eV 452.09 nm f=0.0077
Excited State 6: Singlet-E 2.7424 eV 452.09 nm f=0.0077
Excited state symmetry could not be determined.
Excited State 7: Singlet-?Sym 2.8873 eV 429.41 nm f=0.1097
Excited state symmetry could not be determined.
Excited State 8: Singlet-?Sym 2.8873 eV 429.41 nm f=0.1097
(f - are bad in G03 for [Ru(bpy)3]2+)
Where might be my mistake in calculation by Turbomole using TDDFT
B3LYP spectrum of [Ru(bpy)3]2+ using COSMO ?
By the way, I did not found the LanL2DZ basis set in Turbomole.
Which basis set is good for Ru atom in Turbomole??
With best regards,
Arvydas Tamulis
On Sun, 6 Apr 2008, Mariusz Radon mariusz.radon-x-gmail.com wrote:
Sent to CCL by: Mariusz Radon [mariusz.radon()gmail.com]
Dear Arvydas,
What do you mean by ``solvent atoms''?
I can't find a way to specify a solvent (methanol) atoms.
http://www.turbomole-gmbh.com/manuals/version_5_9/DOK_HTML/node253.html#21382
AFAIK, in COSMO you specify the solvent _solely_ by its dielectric
permitivity (epsilon) and ``effective radius'' (rsolv), and several less
important parameters to control cavity construction.
regards,
Mariusz Radon
--
Mariusz Radon
Department of Theoretical Chemistry
Jagiellonian University
mradon /at/ chemia.uj.edu.pl
http://www.chemia.uj.edu.pl/~mradon>