#!/bin/sh

export NSCM=1

AMS_JOBNAME=adf "$AMSBIN/ams" << eor

Task PESScan
System
    Atoms
        Au 0.0 0.0 -0.7682539926632379 
        H 0.0 0.0 0.4317460073367619 
    End
    BondOrders
         1 2 1.0
    End
End
PESScan
    Optimize No
    ScanCoordinate
        nPoints 11
        Distance 1 2 1.3 1.8
    End
End

Engine ADF
    Basis
        Type TZ2P
        Core None
    End
    XC
        GGA BP86
    End
    NuclearModel Gaussian
EndEngine

eor

AMS_JOBNAME=gouda "$AMSBIN/ams" << eor

Task PESScan
System
    Atoms
        Au 0.0 0.0 -0.7682539926632379 
        H 0.0 0.0 0.4317460073367619 
    End
    BondOrders
         1 2 1.0
    End
End
PESScan
    Optimize No
    ScanCoordinate
        nPoints 11
        Distance 1 2 1.3 1.8
    End
End

Engine GOUDA
    XCFunctional BP86
    Basis
        Type jorge-TZP-ZORA-uncontracted
        FitType jorge-TZP-ZORA-uncontracted-autoaux
        GuessType minao-1
    End
    Relativity
!        Level None
        Level Scalar
    End
    XCGridLevel 5
EndEngine

eor