CCL:G: Gaussian03 TZVP/B3LYP and ghost atoms

[xunlei ding <dingxunlei!=!gmail.com>]

 Sent to CCL by: xunlei ding [dingxunlei++gmail.com]
 Dear Bjoern,
 In g03, there is a keyword "counterpoise" to do the bsse calculation.
 I think you can try it at first.
 Or can you provide the input file?
 Best wishes,
 Ding
 2009/11/27 Bjoern Baumeier baumeier()mpip-mainz.mpg.de
 <owner-chemistry**ccl.net>:
 > Hi all,
 >
 > I have a problem with Gaussian03. For geometry consisting of two
 > molecules, I have to run calculations for each individual molecule using
 >  a "counterpoise" basis set, i.e. putting ghost atoms at the
 positions
 > of the second molecule.
 >
 > If I perform these calculations using the 6-311++G** basis set,
 > everything works fine. When I switch to TZVP (or TZV), the calculations
 > never converge. In fact, the energy drops after two or three cycles from
 > the typical single molecule value (~1670 a.u.) to around the double.
 >
 > Has anyone ever observed something similar?
 >
 > Cheers,
 > Bjoern
 >
 >
 >
 --
 ------------------------------------------------------
 Xun-Lei Ding (丁迅雷)
 Associate Research Professor of Physical Chemistry, Ph.D
 State Key Lab for Struct. Chem. of Unstable and Stable Species
 Institute of Chemistry, Chinese Academy of Sciences
 Zhongguancun North First Street 2，
 Beijing 100190, P. R. China
 Phone 86-10-62568330
 Fax   86-10-62559373