#!/bin/sh

# Example that does a geometry optimization on Ethanol with SM12 using RESP charges.
# SM12 analytical gradients are implemented for CHELPG or RESP charges.
# NumericalQuality good is recommended.

"$AMSBIN/ams" << eor
Task GeometryOptimization
System
    Atoms
        C     0.01247000     0.02254000     1.08262000
        C    -0.00894000    -0.01624000    -0.43421000
        H    -0.49334000     0.93505000     1.44716000
        H     1.05522000     0.04512000     1.44808000
        H    -0.64695000    -1.12346000     2.54219000
        H     0.50112000    -0.91640000    -0.80440000
        H     0.49999000     0.86726000    -0.84481000
        H    -1.04310000    -0.02739000    -0.80544000
        O    -0.66442000    -1.15471000     1.56909000
    End
End

Engine ADF
    Basis
        Type DZP
        Core None
    End
    XC
        GGA PBE
    End
    SOLVATION SM12
        SOLV NAME=WATER
        SM12SolvationPotential RESP
        SM12espgridspacing 0.3
    End
    NumericalQuality Good
EndEngine
eor