From owner-chemistry -8 at 8- ccl.net Tue May 16 06:35:00 2006 From: "Dipankar Roy dipankarroy]_[iitb.ac.in" To: CCL Subject: CCL: basis set to calculate proton affinity Message-Id: <-31761-060516052719-2960-ITdmmYfaa4h/5em/j5HcCA**server.ccl.net> X-Original-From: "Dipankar Roy" Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Tue, 16 May 2006 14:56:55 +0530 (IST) MIME-Version: 1.0 Sent to CCL by: "Dipankar Roy" [dipankarroy .. iitb.ac.in] Hi, Try with augumented Dunning's basis sets e.g. aug-cc-pVTZ. Higher orders are also available (aug-cc-pvqz, aug-cc-pv5z) but may be highly resorce demanding based on your system. -dipankar > Sent to CCL by: Goedele Roos [groos[]vub.ac.be] > dear all, > > I was wondering which basis set in combination with the B3LYP functional > will give the protonaffinity up to 1% accuracy? > > Thank you in advance for help. > > Goedele > > Drs. Goedele Roos > Dienst Algemene Chemie (ALGC) > Vrije Universiteit Brussel (VUB) > Pleinlaan 2 > B-1050 Brussels > Tel: 0032-2-629 35 16 > Fax: 0032-2-629 33 17> > > > *********************************************** Dipankar Roy Graduate Student of Prof. R. B. Sunoj Computational Chemistry Laboratoty Dept. of Chemistry Indian Institute of Technology, Bombay India - 400076 Phone: +91-22-2576-4130(lab) *********************************************** GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT. - PROF. LEN SHAPIRO, NDSU