CCL: Suitable Basis set for Hg(II) Calculation

 Sent to CCL by: "Theodore S. Dibble" [tsdibble##esf.edu]
 Pezhman,
     In general, one expects the LANL2DZ basis set is far surpassed by the
 Stuttgart basis sets, available at http://www.theochem.uni-stuttgart.de/pseudopotentials/index.en.html.
 This site provides ECPs and matching correlation-consistent basis sets for the
 outer electrons.
     It is certainly possible that LANL2DZ actually performs better than more
 recent basis sets for certain classes of problems.  Are there experimental data
 sets you can use to validate your methods?
   Best wishes,
    Ted Dibble
 Theodore S. Dibble
 Professor of Chemistry
 SUNY-Environmental Science and Forestry
 1 Forestry Drive
 Syracuse, NY 13210
 (315) 470-6596
 (315) 470-6856  (fax)
 http://www.esf.edu/chemistry/faculty/dibble.htm
 > "Pezhman Zarabadi-Poor pzarabadip]~[gmail.com"  wrote:
 >
 > Sent to CCL by: "Pezhman  Zarabadi-Poor" [pzarabadip/a\gmail.com]
 > Dear CCL users,
 >
 > I am planning to do some DFT and TDDFT calculations on a complex of Hg(II)
 and
 > a naphthalene sulfonic acid derivative. I searched through the literature
 and
 > found that some of previous computational works have employed ECP-LANL2DZ
 for
 > Hg(II). Is it a good suggestion for doing such calculations? I checked the
 > larger basis sets such as aug-cc-pVDZ to QZ but I obtained a little bit
 > different results than the published ones? According to the consultant with
 an
 > expert person, there is guess that maybe employing larger basis sets makes
 Hg
 > ions too soft and makes the results wrong!
 >
 > Your suggestions about the appropriate method/basis sets are highly
 > appreciated.
 >
 > Best regards,
 > Pezhman Zarabadi-Poor
 >
 >