CCL: Basis set for B3LYP

From: "Igor Avilov" <avilovi^_^averell.umh.ac.be>
Subject: CCL: Basis set for B3LYP
Date: Thu, 15 Sep 2005 10:08:10 +0200

 Sent to CCL by: "Igor Avilov" [avilovi^_^averell.umh.ac.be]
 Dear Telkuni Tsuru,
 A couple of times I accidentally ran geometry optimizations of poly-atomic
 molecules with STO-3G basis (with B3LYP functional). The results were always
 meaningless. But already 6-31G did a good job, even for calculations of excited
 states. The choice of the basis set depends on molecular property in question
 and accuracy needed.
 Best regards,
 Igor Avilov.