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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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