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Bending potential for Ag$ _3$

Calculation of the potential curve of Ag$ _3$ for bending in the range from 62$ ^\circ$ to 142$ ^\circ$ in 4$ ^\circ$ steps. For each step an optimization of remaining geometry parameters (here Ag-Ag distance) will be done. The symmetry ($ C_{2v}$) is preserved during the calculation. The MO-occupation will be overwritten with Section %add_control_commands.

%method
GEOMY :: b3-lyp/SVP [geo_nrgc=99,gen_stpt=0,gen_crds=ired,gen_symm=auto,gen_blow=1,&
                     scf_msil=99]
%charge
0
%coord gauzmat
  ag
  ag  1 b1 
  ag  1 b2  2 a1

b1 2.70
b2 2.70
a1 62
%scan
  a1 62 4 140
%add_control_commands
$alpha shells
 a1      1-11                                   ( 1 )
 a2      1-4                                    ( 1 )
 b1      1-9                                    ( 1 )
 b2      1-5                                    ( 1 )
$beta shells
 a1      1-11                                   ( 1 )
 a2      1-4                                    ( 1 )
 b1      1-8                                    ( 1 )
 b2      1-5                                    ( 1 )
ADD END
%end




TURBOMOLE