#!/bin/sh
# An illustration of an unrestricted energy decomposition analysis (unrestricted EDA).
# Prepared for bonding
# --------------------
# The electron configuration of the fragments is chosen such that the valence I p_z orbital
# has 1 alpha electron, and the highest occupied Methyl orbital has 1 beta electron.
# Note that this electron configuration of the fragments means that they
# are so called 'prepared for bonding' in order to minimize the Pauli repulsion in
# the electron pair bond.
"$ADFBIN/adf" <<eor
Atoms
1 I 0.0 0.0 0.0
End
Basis
Type TZ2P
Core Small
CreateOutput None
End
Relativistic Scalar ZORA
Symmetry D(lin)
IrrepOccupations
Sigma.g 2 // 2
Sigma.u 1 // 0
Pi.g 2 // 2
Pi.u 2 // 2
Delta.g 2 // 2
End
Unrestricted
Charge 0 1
NumericalQuality good
XC
gga BP86
End
eor
mv TAPE21 I_A.t21
rm logfile
"$ADFBIN/adf" <<eor
Atoms
1 C 0.000000000000 0.000000000000 -0.239316000000
2 H -0.521322100000 -0.902956360000 -0.562716000000
3 H -0.521322100000 0.902956360000 -0.562716000000
4 H 1.042644200000 -0.000000000000 -0.562716000000
End
Basis
Type TZ2P
Core Small
CreateOutput None
End
Relativistic Scalar ZORA
Unrestricted
Charge 0 -1
NumericalQuality good
XC
gga BP86
End
eor
mv TAPE21 Methyl_B.t21
rm logfile
# The fragments are prepared. Next the unrestricted EDA is performed,
# in which symmetry can be used.
"$ADFBIN/adf" <<eor
Atoms
1 C 0.000000000000 0.000000000000 -0.239316000000 f=Methyl_B
2 H -0.521322100000 -0.902956360000 -0.562716000000 f=Methyl_B
3 H -0.521322100000 0.902956360000 -0.562716000000 f=Methyl_B
4 H 1.042644200000 -0.000000000000 -0.562716000000 f=Methyl_B
5 I 0.000000000000 0.000000000000 1.927464000000 f=I_A
End
Fragments
I_A I_A.t21
Methyl_B Methyl_B.t21
end
Relativistic Scalar ZORA
UnrestrictedFragments
Unrestricted
Charge 0 0
NumericalQuality good
XC
gga BP86
End
eor
mv TAPE21 ch3i.t21
rm logfile
# Same calculation but now using ETS-NOCV.
# ETS-NOCV: energy analysis using the Natural Orbitals for Chemical Valence.
# In ETS-NOCV symmetry NOSYM is required.
"$ADFBIN/adf" <<eor
Atoms
1 C 0.000000000000 0.000000000000 -0.239316000000 f=Methyl_B
2 H -0.521322100000 -0.902956360000 -0.562716000000 f=Methyl_B
3 H -0.521322100000 0.902956360000 -0.562716000000 f=Methyl_B
4 H 1.042644200000 -0.000000000000 -0.562716000000 f=Methyl_B
5 I 0.000000000000 0.000000000000 1.927464000000 f=I_A
End
Fragments
I_A I_A.t21
Methyl_B Methyl_B.t21
end
Relativistic Scalar ZORA
UnrestrictedFragments
Unrestricted
Charge 0 0
NumericalQuality good
XC
gga BP86
End
symmetry nosym
etsnocv
end
eor
mv TAPE21 ch3i.t21
rm logfile