示例:H2在[PTCL4] 2-:带电分子和PEDA

Download PEDA_0D_PtCl4H2.run

#! /bin/sh

# This example shows that the pEDA formalism can be applied to
# molecules. Here, there is no periodic boundary condition
# necessary. Hence, charged fragments or final molecules can be
# investigated!

#
#
# Fragment 1 is the [PtCl4]2- fragment 
#
# 


AMS. _JOBNAME=Frag1 $ADFBIN/ams <<eor

Task SinglePoint

System
    ATOMS
        Pt 0.0 0.0 0.0
        Cl 0.0 -2.308048739 0.0
        Cl 0.0 2.308048739 0.0
        Cl -2.308048739 0.0 0.0
        Cl 2.308048739 0.0 0.0
    END

    Charge -2
End

Engine Band
    TITLE PtCl4 2- fragment
    Relativity
        Level Scalar
    End

    Basis
    Type DZP
    Core Large
    End

    XC
    GGA Becke Perdew
    END

    UseSymmetry False
EndEngine
eor

#
#
# Fragment 2 is the H2 fragment 
#
# 

AMS. _JOBNAME=Frag2 $ADFBIN/ams <<eor

Task SinglePoint

System
    ATOMS
        H 0.0 0.0 3.84182655
        H 0.0 0.0 2.952808836
    END
End

Engine Band 
    TITLE H2 fragment


    Relativity
        Level Scalar
    End

    Basis
    Type DZP
    Core Large
    End

    XC
    GGA Becke Perdew
    END

    UseSymmetry False
EndEngine
eor

#
#
# The energy decomposition run for the complex ([PtCl4]H2)2- complex
#
# 

$ADFBIN/ams <<eor

Task SinglePoint 

System
    ATOMS
        Pt 0.0 0.0 0.0
        Cl 0.0 -2.308048739 0.0
        Cl 0.0 2.308048739 0.0
        Cl -2.308048739 0.0 0.0
        Cl 2.308048739 0.0 0.0
        H 0.0 0.0 2.952808836
        H 0.0 0.0 3.84182655
    END
    Charge -2
End

Engine Band 
    Relativity
        Level Scalar
    End

    Basis
    Type DZP
    Core Large
    End

    XC
    GGA Becke Perdew
    END

    fragment 
        filename Frag1.results/band.rkf
        AtomMapping
            1 1
            2 2
            3 3
            4 4
            5 5
        SubEnd
    end

    fragment 
        filename Frag2.results/band.rkf
        AtomMapping
            1 7
            2 6
        SubEnd
    end

    PEDA

    UseSymmetry False
EndEngine

eor