CCL:G: G03-SCRF calculations with hexane
- From: "Jose P. Ceron" <jpceron(_)um.es>
- Subject: CCL:G: G03-SCRF calculations with hexane
- Date: Thu, 6 Mar 2008 06:33:17 -0500
Sent to CCL by: "Jose P. Ceron" [jpceron(_)um.es]
I need to include solvent effects in TDDFT calculations to compare my results
with experimental data. The problem is that the UV-Vis spectra are made in
hexane and this solvent is not define in Gaussian.
I know EPS, RSOLV, DENSITY and EPSINF keyword can be used with PCM model,
but is it enough to specify EPS(hexane)=2.0?
Any suggestion will be welcome!!
Thanks in advanced,
Jose P. Ceron
University of Murcia