SCM: Examples

H₂O-Li(+): FDE geometry optimization

Sample directory: adf/GO_FDE_H2O-Li/

This examples checks the gradient implementation for FDE. It performs a structure optimization H2O-Li(+) with LDA/DZP.

First, the fragments are made, Li⁺, and water. Next the FDE geometry optimization is performed with:

$ADFBIN/adf << eor
TITLE H2O-Li(+) FDE/LDA/DZP GO New Optimizer starting at too short Li-O distance
ATOMS
 Li      0.000000000000       0.000000000000      -0.054032208082  
 O       0.000000000000       0.000000000000      -1.534032208080  f=water
 H      -0.778216093965       0.000000000000      -2.135966332900  f=water
 H       0.778216093965       0.000000000000      -2.135966332900  f=water
END
CHARGE 1.0
FRAGMENTS
 Li    t21.Li.LDA.DZP
 water t21.water.LDA.DZP type=fde
END
XC
 LDA VWN
END
FDE
 ThomasFermi
END
GEOMETRY
 Optim Delocalized
 iterations 15
 Converge e=1.0e-3 grad=1.0e-3 
END
GEOSTEP GradientTerms
INTEGRATION 5.0 5.0 5.0
eor