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Potential curve for the O-H bond in H $ _\mathrm{2}$O

Calculation of the potential curve for stretching one O-H bond in H $ _\mathrm{2}$O. The bond will be stretched from 0.95Ångstrøm to 1.35Ångstrøm in steps of 0.10Ångstrøm. The geometry is specified in Z-matric format (see Section %coord gauzmat).

%method
GEOMY :: ri-b-p/SVP [gen_symm=c1]
%charge
0
%coord gauzmat
  o
  h  1 b1 
  h  1 b2  2 a1

b1 0.95
b2 0.95
a1 109
%scan
 b1 0.95 0.1 1.35
%end




TURBOMOLE