From owner-chemistry@ccl.net Thu Dec  8 10:02:00 2011
From: "Vera Cathrine vera.cathrine!^!yahoo.com" <owner-chemistry^^^server.ccl.net>
To: CCL
Subject: CCL: G09: DFT functional for hydrogen bond in excited state (TDDFT cacula)
Message-Id: <-46013-111208100107-14205-inCN9HnBEyEq/ikeZlPxSg^^^server.ccl.net>
X-Original-From: "Vera  Cathrine" <vera.cathrine]=[yahoo.com>
Date: Thu, 8 Dec 2011 10:01:06 -0500


Sent to CCL by: "Vera  Cathrine" [vera.cathrine(-)yahoo.com]
Dear All,

I like to study the hydrogen bond distance effects of water on  a charge transfer state using TDDFT inside G09 in excited state. I am wondered which density functional describe both goal (hydrogen bond distance dependence and charge transfer state) well. A new paper by David Sherrill in JCTC shows that among the DFT/DFT-D techniques, the best overall results are obtained utilizing counterpoise-corrected B97X-D with the aug-cc-pVDZ basis set for describing distance dependence of hydrogen-bonded interactions. the results confirm that the contribution of dispersion and induction are significant at and near equilibrium, although electrostatics
dominate.
There is an emerging consensus in the literature that CAM-B3LYP are fairly accurate, in particular for for so-call charge transfer states. I would be appreciate if any DFT expertise could suggest me how can I obtain the compromise for such system?
Bets wishes
Vera