CCL: Basis set for B3LYP

 Sent to CCL by: "Shobe, David" [dshobe**]
 B3LYP/STO-3G is possible, and G98W will calculate it for you without an error
 message.  It's just not recommended because it gives you only very approximate
 energy differences (like HF/STO-3G).
 B3LYP/6-31G* (double zeta with polarization) is considered to be a
 "respectable" level of theory.
 --David Shobe, Ph.D., M.L.S.
 Süd-Chemie, Inc.
 phone (502) 634-7409
 fax (502) 634-7724
 Don't bother flaming me: I'm behind a firewall.
 -----Original Message-----
 > From: owner-chemistry** [mailto:owner-chemistry**]
 Sent: Wednesday, September 14, 2005 1:31 AM
 To: Shobe, David
 Subject: CCL: Basis set for B3LYP
 Sent to CCL by: "Telkuni Tsuru" [telkuni :] Hello,
 I like to know suitable basis set level for B3LYP on G98W.
 For example, MP2 calculation should not be carried out with low level basis
 set(e.g. STO-3G). So I like to know lowest basis set for B3LYP. Is
 "B3LYP/STO-3G" possible ?
   All responses, I will appreciate.
   I will summarize them and send to CCL.
   Thanks in advance
        Telkuni Tsuru     telkuni**