CCL: basis set to calculate proton affinity

From: "Dipankar Roy" <dipankarroy|*|iitb.ac.in>
Subject: CCL: basis set to calculate proton affinity
Date: Tue, 16 May 2006 14:56:55 +0530 (IST)

 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)
 ***********************************************
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