Example: FDE geometry optimization: H2O-Li(+)¶
This examples checks the gradient implementation for FDE. It performs a structure optimization H2O-Li(+) with LDA/DZP.
Important, this kind of FDE geometry optimization only works with the non-default STO pair fitting method. This means that one has to include the key STOFIT in the input for ADF. If one does not use the BASIS key, like in this example, one should also include the key STOFIT in all fragment calculations (also in the create runs).
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 STOFIT 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