Re: CCL:energy of Cr

[Txema Mercero <jm.mercero.-at-.ehu.es>]

 Have you checked that these results correspond to the same
 electronic state?, i.e., are the electrons in the same orbitals?
 Friday 10 June 2005 19:02-ean, yixuan wang-k idatzi zuen:
 > Dear  All,
 >
 >        I tried a few combinations by varing SCF and Integral with G03 B04
 > (C02) for a lot of transition metals. Most of them reasonably differ.
 > However, I was surprised by the results of Cr.  The details are as follows.
 >
 >     a)  # b3lyp/gen pseudo=read        b)   #b3lyp/gen pseudo=read    c)
 > b3lyp/gen pseudo=read integral(grid=ultrafine)                   scf=qc
 >                                scf=qc integral(grid=ultrafine)
 >
 >           0  5
 >           Cr
 >
 >          Cr 0
 >          LanL2dz
 >          ****
 >
 >         Cr  0
 >         LanL2dz
 >
 >        Energy: -86.2396491893au           -86.2396526553
 >     -86.148570844
 >
 >    In addition, G98 A11 gives  -86.2396549360 and -86.2396550127 for the
 > cases b and c, respectively.
 >
 >
 > Yixuan Wang
 > Texas A&M Univ
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