示例:不受限制的碎片:CH3i

Download EDA_Unr_CH3I.run

#!/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