Example: unrestricted EDA: Cu(C2H4)2¶
Download EDA_Unr_C2H4_Cu_C2H4.run
#!/bin/sh
# An illustration of an unrestricted energy decomposition analysis (unrestricted EDA).
# The open shell Cu atom forms a complex with 2 ethylene molecules.
"$ADFBIN/adf" <<eor
Atoms
Cu 0.0 0.0 0.0
End
Basis
Type DZ
CreateOutput None
End
Relativistic Scalar ZORA
Unrestricted
Charge 0 1
NumericalQuality good
XC
gga BP86
DISPERSION GRIMME4
End
eor
mv TAPE21 Cu_A.t21
rm logfile
"$ADFBIN/adf" <<eor
Atoms
C 0.000000000000 0.708069500374 1.888278754032
C 0.000000000000 -0.708069500374 1.888278754032
H 0.924242618139 1.263978729882 2.061097077561
H 0.924242618139 -1.263978729882 2.061097077561
H -0.924242618139 1.263978729882 2.061097077561
H -0.924242618139 -1.263978729882 2.061097077561
End
Basis
Type DZ
CreateOutput None
End
Relativistic Scalar ZORA
NumericalQuality good
XC
gga BP86
DISPERSION GRIMME4
End
eor
mv TAPE21 Ethylene.t21
"$ADFBIN/adf" <<eor
Atoms
C 0.000000000000 0.708069500374 1.888278754032 f=Ethylene/1
C 0.000000000000 -0.708069500374 1.888278754032 f=Ethylene/1
H 0.924242618139 1.263978729882 2.061097077561 f=Ethylene/1
H 0.924242618139 -1.263978729882 2.061097077561 f=Ethylene/1
H -0.924242618139 1.263978729882 2.061097077561 f=Ethylene/1
H -0.924242618139 -1.263978729882 2.061097077561 f=Ethylene/1
Cu 0.000000000000 0.000000000000 0.000000000000 f=Cu_A
C 0.000000000000 0.708069500374 -1.888278754032 f=Ethylene/2
C 0.000000000000 -0.708069500374 -1.888278754032 f=Ethylene/2
H 0.924242618139 1.263978729882 -2.061097077561 f=Ethylene/2
H 0.924242618139 -1.263978729882 -2.061097077561 f=Ethylene/2
H -0.924242618139 1.263978729882 -2.061097077561 f=Ethylene/2
H -0.924242618139 -1.263978729882 -2.061097077561 f=Ethylene/2
End
Fragments
Ethylene Ethylene.t21
Cu_A Cu_A.t21
end
Relativistic Scalar ZORA
UnrestrictedFragments
Unrestricted
Charge 0 1
NumericalQuality good
XC
gga BP86
DISPERSION GRIMME4
End
eor
mv TAPE21 C2H4_Cu_C2H4.t21